| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC12NC3CC1C2C=CC3(C)C |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.45619 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.280017 |
| InChI | InChI=1/C11H19N/c1-10(2)5-4-7-8-6-9(10)12-11(7,8)3/h7-9,12H,4-6H2,1-3H3/t7-,8+,9-,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.564095 |
| Input SMILES | CC12NC3CC1C2C=CC3(C)C |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-10(2)5-4-7-8-6-9(10)12-11(7,8)3/h7-9,12H,4-6H2,1-3H3/t7-,8+,9-,11-/m0/s1 |
| Total Energy | -480.553874 |
| Entropy | 1.535704D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.55293 |
| Standard InChI Key | InChIKey=ASVFCIQOUAGZCA-DKIAZLNASA-N |
| Final Isomeric SMILES | CC1(C)CC[C@H]2[C@H]3C[C@@H]1N[C@@]23C |
| SMILES | CC1(C)CC[C@H]2[C@H]3C[C@@H]1N[C@@]23C |
| Gibbs energy | -480.598717 |
| Thermal correction to Energy | 0.290238 |
| Thermal correction to Enthalpy | 0.291182 |
| Thermal correction to Gibbs energy | 0.245395 |
