Molecule SMILES: O=CC12CCC=C1CN2
Rotational constants A, B, C (GHz): 2.14511, 1.94804, 1.30354
Dipole moment mu (Debye): 2.256
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1019.7371
Zero-point vibrational energy (Hartree): 0.148438
Internal energy at 0 K (Hartree): -401.922022
Internal energy at 298.15 K (Hartree): -401.91425
Enthalpy at 298.15 K (Hartree): -401.913306
Free energy at 298.15 K (Hartree): -401.954402
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1784.4605209891
Atomization energy at 298.15 K (kcal/mol): -1795.5818629961
Atomization enthalpy at 298.15 K (kcal/mol): -1805.657775009
Atomization free energy at 298.15 K (kcal/mol): -1661.901738199