Molecule SMILES: OC1(CC1C1CO1)C=O
Rotational constants A, B, C (GHz): 3.57558, 0.92727, 0.89209
Dipole moment mu (Debye): 0.95
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1334.7866
Zero-point vibrational energy (Hartree): 0.133443
Internal energy at 0 K (Hartree): -458.930777
Internal energy at 298.15 K (Hartree): -458.921992
Enthalpy at 298.15 K (Hartree): -458.921047
Free energy at 298.15 K (Hartree): -458.964946
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1665.5494480161
Atomization energy at 298.15 K (kcal/mol): -1675.1459431531
Atomization enthalpy at 298.15 K (kcal/mol): -1684.628231652
Atomization free energy at 298.15 K (kcal/mol): -1550.594819288