Molecule SMILES: CC1C2CC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.13689, 1.3158, 1.27038
Dipole moment mu (Debye): 3.3799
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1054.3534
Zero-point vibrational energy (Hartree): 0.161258
Internal energy at 0 K (Hartree): -385.878311
Internal energy at 298.15 K (Hartree): -385.871096
Enthalpy at 298.15 K (Hartree): -385.870152
Free energy at 298.15 K (Hartree): -385.909767
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1905.6356464341
Atomization energy at 298.15 K (kcal/mol): -1917.9956912071
Atomization enthalpy at 298.15 K (kcal/mol): -1928.664599225
Atomization free energy at 298.15 K (kcal/mol): -1776.1196713611