Molecule SMILES: C#CC12C=CC3CC1N23
Rotational constants A, B, C (GHz): 3.88285, 1.52444, 1.2699
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 985.5173
Zero-point vibrational energy (Hartree): 0.124969
Internal energy at 0 K (Hartree): -363.532508
Internal energy at 298.15 K (Hartree): -363.5256
Enthalpy at 298.15 K (Hartree): -363.524656
Free energy at 298.15 K (Hartree): -363.563463
Heat capacity at 298.15 K (cal/mol K): 28.423
Atomization energy at 0 K (kcal/mol): -1677.0554530401
Atomization energy at 298.15 K (kcal/mol): -1686.9424848441
Atomization enthalpy at 298.15 K (kcal/mol): -1695.832404847
Atomization free energy at 298.15 K (kcal/mol): -1567.2294553691