Molecule SMILES: O=C1C=CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.18678, 1.81801, 1.41996
Dipole moment mu (Debye): 3.0863
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 906.1672
Zero-point vibrational energy (Hartree): 0.126705
Internal energy at 0 K (Hartree): -400.731371
Internal energy at 298.15 K (Hartree): -400.724942
Enthalpy at 298.15 K (Hartree): -400.723998
Free energy at 298.15 K (Hartree): -400.762013
Heat capacity at 298.15 K (cal/mol K): 26.267
Atomization energy at 0 K (kcal/mol): -1665.167922544
Atomization energy at 298.15 K (kcal/mol): -1675.3549036501
Atomization enthalpy at 298.15 K (kcal/mol): -1684.244823653
Atomization free energy at 298.15 K (kcal/mol): -1554.8894908841