Molecule SMILES: CN1C2CC3C2C1C3=O
Rotational constants A, B, C (GHz): 2.41457, 1.97996, 1.53101
Dipole moment mu (Debye): 2.6236
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 936.7243
Zero-point vibrational energy (Hartree): 0.148379
Internal energy at 0 K (Hartree): -401.906475
Internal energy at 298.15 K (Hartree): -401.899071
Enthalpy at 298.15 K (Hartree): -401.898127
Free energy at 298.15 K (Hartree): -401.938258
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1774.704638566
Atomization energy at 298.15 K (kcal/mol): -1786.0569038851
Atomization enthalpy at 298.15 K (kcal/mol): -1796.132815898
Atomization free energy at 298.15 K (kcal/mol): -1651.7712329031