Molecule SMILES: COC(=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.34037, 1.45971, 1.04254
Dipole moment mu (Debye): 0.4723
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1147.158
Zero-point vibrational energy (Hartree): 0.109052
Internal energy at 0 K (Hartree): -494.904136
Internal energy at 298.15 K (Hartree): -494.894885
Enthalpy at 298.15 K (Hartree): -494.893941
Free energy at 298.15 K (Hartree): -494.93939
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1512.4987478981
Atomization energy at 298.15 K (kcal/mol): -1520.025090844
Atomization enthalpy at 298.15 K (kcal/mol): -1528.322014842
Atomization free energy at 298.15 K (kcal/mol): -1411.3399045351