Molecule SMILES: C1CC1(CC=O)C=O
Rotational constants A, B, C (GHz): 2.72095, 1.70319, 1.21772
Dipole moment mu (Debye): 3.415
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 994.4348
Zero-point vibrational energy (Hartree): 0.128021
Internal energy at 0 K (Hartree): -383.74923
Internal energy at 298.15 K (Hartree): -383.740883
Enthalpy at 298.15 K (Hartree): -383.739939
Free energy at 298.15 K (Hartree): -383.783106
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1592.1509753041
Atomization energy at 298.15 K (kcal/mol): -1601.1337666391
Atomization enthalpy at 298.15 K (kcal/mol): -1610.024314151
Atomization free energy at 298.15 K (kcal/mol): -1486.395628516