Molecule SMILES: CCOC(CO)CC=O
Rotational constants A, B, C (GHz): 1.71003, 1.07544, 0.72979
Dipole moment mu (Debye): 3.4745
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1595.7305
Zero-point vibrational energy (Hartree): 0.178947
Internal energy at 0 K (Hartree): -461.361995
Internal energy at 298.15 K (Hartree): -461.35105
Enthalpy at 298.15 K (Hartree): -461.350106
Free energy at 298.15 K (Hartree): -461.399815
Heat capacity at 298.15 K (cal/mol K): 37.62
Atomization energy at 0 K (kcal/mol): -1935.4573841501
Atomization energy at 298.15 K (kcal/mol): -1947.252670823
Atomization enthalpy at 298.15 K (kcal/mol): -1959.107570851
Atomization free energy at 298.15 K (kcal/mol): -1796.0518672371