Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1(C)C=CC2C3CC1CNC23 |
Molar mass | 163.1361 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 13.72286 |
Number of basis functions | 214 |
Zero Point Vibrational Energy | 0.282349 |
InChI | InChI=1/C11H19N/c1-11(2)4-3-8-9-5-7(11)6-12-10(8)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10+/m1/s1 |
Number of occupied orbitals | 45 |
Energy at 0K | -480.546798 |
Input SMILES | CC1(C)C=CC2C3CC1CNC23 |
Number of orbitals | 214 |
Number of virtual orbitals | 169 |
Standard InChI | InChI=1S/C11H19N/c1-11(2)4-3-8-9-5-7(11)6-12-10(8)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10+/m1/s1 |
Total Energy | -480.537331 |
Entropy | 1.484857D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -480.536386 |
Standard InChI Key | InChIKey=WXBLMQGZGARZMW-RGOKHQFPSA-N |
Final Isomeric SMILES | CC1(C)CC[C@H]2[C@H]3C[C@@H]1CN[C@@H]23 |
SMILES | CC1(C)CC[C@H]2[C@H]3C[C@@H]1CN[C@@H]23 |
Gibbs energy | -480.580657 |
Thermal correction to Energy | 0.291815 |
Thermal correction to Enthalpy | 0.29276 |
Thermal correction to Gibbs energy | 0.248489 |