Molecule SMILES: OC1(CC=O)C2CC1O2
Rotational constants A, B, C (GHz): 3.77892, 1.09564, 0.98061
Dipole moment mu (Debye): 4.1474
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1202.5894
Zero-point vibrational energy (Hartree): 0.133024
Internal energy at 0 K (Hartree): -458.890326
Internal energy at 298.15 K (Hartree): -458.881922
Enthalpy at 298.15 K (Hartree): -458.880978
Free energy at 298.15 K (Hartree): -458.923813
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1640.1660814571
Atomization energy at 298.15 K (kcal/mol): -1650.001657523
Atomization enthalpy at 298.15 K (kcal/mol): -1659.484573531
Atomization free energy at 298.15 K (kcal/mol): -1524.783491591