Molecule SMILES: OCCC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.2796, 0.74909, 0.70311
Dipole moment mu (Debye): 1.9778
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1621.0215
Zero-point vibrational energy (Hartree): 0.157098
Internal energy at 0 K (Hartree): -460.161339
Internal energy at 298.15 K (Hartree): -460.15166
Enthalpy at 298.15 K (Hartree): -460.150716
Free energy at 298.15 K (Hartree): -460.196813
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1809.8865581601
Atomization energy at 298.15 K (kcal/mol): -1820.699165739
Atomization enthalpy at 298.15 K (kcal/mol): -1831.368073757
Atomization free energy at 298.15 K (kcal/mol): -1682.3798669051