Molecule SMILES: OCC(=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.36715, 1.39784, 0.94046
Dipole moment mu (Debye): 3.2633
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1185.6553
Zero-point vibrational energy (Hartree): 0.10866
Internal energy at 0 K (Hartree): -494.886027
Internal energy at 298.15 K (Hartree): -494.877009
Enthalpy at 298.15 K (Hartree): -494.876065
Free energy at 298.15 K (Hartree): -494.920733
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1501.1351874171
Atomization energy at 298.15 K (kcal/mol): -1508.80773996
Atomization enthalpy at 298.15 K (kcal/mol): -1517.104663958
Atomization free energy at 298.15 K (kcal/mol): -1399.632469122