Molecule SMILES: CC1C2C3CC3C1C2=O
Rotational constants A, B, C (GHz): 2.63167, 1.74538, 1.36047
Dipole moment mu (Debye): 2.7832
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1004.8053
Zero-point vibrational energy (Hartree): 0.160867
Internal energy at 0 K (Hartree): -385.860514
Internal energy at 298.15 K (Hartree): -385.852995
Enthalpy at 298.15 K (Hartree): -385.852051
Free energy at 298.15 K (Hartree): -385.892272
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1894.4678687611
Atomization energy at 298.15 K (kcal/mol): -1906.6371507981
Atomization enthalpy at 298.15 K (kcal/mol): -1917.306058816
Atomization free energy at 298.15 K (kcal/mol): -1765.1414014061