Molecule SMILES: CC(CO)OCCC=O
Rotational constants A, B, C (GHz): 4.05912, 0.5876, 0.54935
Dipole moment mu (Debye): 1.7907
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 2001.5337
Zero-point vibrational energy (Hartree): 0.178873
Internal energy at 0 K (Hartree): -461.360144
Internal energy at 298.15 K (Hartree): -461.349143
Enthalpy at 298.15 K (Hartree): -461.348199
Free energy at 298.15 K (Hartree): -461.3982
Heat capacity at 298.15 K (cal/mol K): 37.66
Atomization energy at 0 K (kcal/mol): -1934.2958649911
Atomization energy at 298.15 K (kcal/mol): -1946.0560111601
Atomization enthalpy at 298.15 K (kcal/mol): -1957.9109111881
Atomization free energy at 298.15 K (kcal/mol): -1795.038440202