| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1(C)C1C=CC=C1 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.06516 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.24151 |
| InChI | InChI=1/C10H20N2/c1-8-10(2,12-7-11-8)9-5-3-4-6-9/h8-9,11-12H,3-7H2,1-2H3/t8-,10+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.436092 |
| Input SMILES | CC1N=CNC1(C)C1C=CC=C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H20N2/c1-8-10(2,12-7-11-8)9-5-3-4-6-9/h8-9,11-12H,3-7H2,1-2H3/t8-,10+/m1/s1 |
| Total Energy | -495.425896 |
| Entropy | 1.572162D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.424952 |
| Standard InChI Key | InChIKey=HERHRMUPUCNWNP-SCZZXKLOSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@]1(C)C2CCCC2 |
| SMILES | C[C@H]1NCN[C@]1(C)C1CCCC1 |
| Gibbs energy | -495.471826 |
| Thermal correction to Energy | 0.251706 |
| Thermal correction to Enthalpy | 0.25265 |
| Thermal correction to Gibbs energy | 0.205777 |
