Molecule SMILES: CC(CCO)OC(C)=O
Rotational constants A, B, C (GHz): 2.44608, 0.86637, 0.71679
Dipole moment mu (Debye): 1.6104
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1641.3231
Zero-point vibrational energy (Hartree): 0.178907
Internal energy at 0 K (Hartree): -461.405212
Internal energy at 298.15 K (Hartree): -461.393954
Enthalpy at 298.15 K (Hartree): -461.39301
Free energy at 298.15 K (Hartree): -461.443174
Heat capacity at 298.15 K (cal/mol K): 38.55
Atomization energy at 0 K (kcal/mol): -1962.5764406031
Atomization energy at 298.15 K (kcal/mol): -1974.1753169591
Atomization enthalpy at 298.15 K (kcal/mol): -1986.0302169871
Atomization free energy at 298.15 K (kcal/mol): -1823.260029968