Molecule SMILES: OC1CC1(OC=O)C=O
Rotational constants A, B, C (GHz): 2.14516, 1.32608, 0.94186
Dipole moment mu (Debye): 1.2658
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1210.8289
Zero-point vibrational energy (Hartree): 0.108338
Internal energy at 0 K (Hartree): -494.901881
Internal energy at 298.15 K (Hartree): -494.892664
Enthalpy at 298.15 K (Hartree): -494.89172
Free energy at 298.15 K (Hartree): -494.936472
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1511.0837151031
Atomization energy at 298.15 K (kcal/mol): -1518.6313933551
Atomization enthalpy at 298.15 K (kcal/mol): -1526.9283173531
Atomization free energy at 298.15 K (kcal/mol): -1409.508833273