Molecule SMILES: CC1CCC1(CO)C=O
Rotational constants A, B, C (GHz): 1.76199, 1.45746, 1.1949
Dipole moment mu (Debye): 2.9218
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1213.0701
Zero-point vibrational energy (Hartree): 0.18052
Internal energy at 0 K (Hartree): -424.222354
Internal energy at 298.15 K (Hartree): -424.212323
Enthalpy at 298.15 K (Hartree): -424.211379
Free energy at 298.15 K (Hartree): -424.257469
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -1984.5072526441
Atomization energy at 298.15 K (kcal/mol): -1996.8767100521
Atomization enthalpy at 298.15 K (kcal/mol): -2008.7316100801
Atomization free energy at 298.15 K (kcal/mol): -1843.6603475581