Molecule SMILES: CC1C(CO)C1C=O
Rotational constants A, B, C (GHz): 2.11088, 1.78557, 1.15729
Dipole moment mu (Debye): 3.0349
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1077.7897
Zero-point vibrational energy (Hartree): 0.152178
Internal energy at 0 K (Hartree): -384.930365
Internal energy at 298.15 K (Hartree): -384.921384
Enthalpy at 298.15 K (Hartree): -384.92044
Free energy at 298.15 K (Hartree): -384.964256
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1705.4721981051
Atomization energy at 298.15 K (kcal/mol): -1715.834254222
Atomization enthalpy at 298.15 K (kcal/mol): -1725.910793744
Atomization free energy at 298.15 K (kcal/mol): -1586.35530218