Molecule SMILES: CC1(C)CC1C=O
Rotational constants A, B, C (GHz): 4.56847, 1.69259, 1.58646
Dipole moment mu (Debye): 3.3742
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 857.5795
Zero-point vibrational energy (Hartree): 0.146416
Internal energy at 0 K (Hartree): -309.727166
Internal energy at 298.15 K (Hartree): -309.719292
Enthalpy at 298.15 K (Hartree): -309.718348
Free energy at 298.15 K (Hartree): -309.75884
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1618.486900525
Atomization energy at 298.15 K (kcal/mol): -1628.655056361
Atomization enthalpy at 298.15 K (kcal/mol): -1638.139227387
Atomization free energy at 298.15 K (kcal/mol): -1507.3619592241