Molecule SMILES: OC(C=O)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.58427, 1.32306, 1.13503
Dipole moment mu (Debye): 2.5126
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1148.5056
Zero-point vibrational energy (Hartree): 0.15693
Internal energy at 0 K (Hartree): -460.158266
Internal energy at 298.15 K (Hartree): -460.14902
Enthalpy at 298.15 K (Hartree): -460.148076
Free energy at 298.15 K (Hartree): -460.192203
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1807.9582230031
Atomization energy at 298.15 K (kcal/mol): -1819.042541979
Atomization enthalpy at 298.15 K (kcal/mol): -1829.711449997
Atomization free energy at 298.15 K (kcal/mol): -1679.487050415