Molecule SMILES: CC(O)(C=O)C1CO1
Rotational constants A, B, C (GHz): 3.0078, 1.70715, 1.45827
Dipole moment mu (Debye): 3.8882
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 917.6512
Zero-point vibrational energy (Hartree): 0.126521
Internal energy at 0 K (Hartree): -420.853956
Internal energy at 298.15 K (Hartree): -420.84509
Enthalpy at 298.15 K (Hartree): -420.844146
Free energy at 298.15 K (Hartree): -420.887693
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1521.191630075
Atomization energy at 298.15 K (kcal/mol): -1529.84811673
Atomization enthalpy at 298.15 K (kcal/mol): -1538.738664242
Atomization free energy at 298.15 K (kcal/mol): -1415.0930358641