Molecule SMILES: CCCOC(CO)C=O
Rotational constants A, B, C (GHz): 2.58023, 0.78191, 0.65011
Dipole moment mu (Debye): 3.5661
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1779.7873
Zero-point vibrational energy (Hartree): 0.178802
Internal energy at 0 K (Hartree): -461.359276
Internal energy at 298.15 K (Hartree): -461.348221
Enthalpy at 298.15 K (Hartree): -461.347277
Free energy at 298.15 K (Hartree): -461.397151
Heat capacity at 298.15 K (cal/mol K): 37.768
Atomization energy at 0 K (kcal/mol): -1933.7511871791
Atomization energy at 298.15 K (kcal/mol): -1945.4774478621
Atomization enthalpy at 298.15 K (kcal/mol): -1957.33234789
Atomization free energy at 298.15 K (kcal/mol): -1794.3801832611