Molecule SMILES: OC1(C=O)C2CCC1O2
Rotational constants A, B, C (GHz): 3.35425, 1.44203, 1.27004
Dipole moment mu (Debye): 1.27
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1012.1207
Zero-point vibrational energy (Hartree): 0.136296
Internal energy at 0 K (Hartree): -458.954571
Internal energy at 298.15 K (Hartree): -458.947153
Enthalpy at 298.15 K (Hartree): -458.946209
Free energy at 298.15 K (Hartree): -458.986273
Heat capacity at 298.15 K (cal/mol K): 29.359
Atomization energy at 0 K (kcal/mol): -1680.4803971621
Atomization energy at 298.15 K (kcal/mol): -1690.9346971021
Atomization enthalpy at 298.15 K (kcal/mol): -1700.41761311
Atomization free energy at 298.15 K (kcal/mol): -1563.977703731