Molecule SMILES: COCCC(OC)C=O
Rotational constants A, B, C (GHz): 2.59624, 0.7493, 0.60733
Dipole moment mu (Debye): 2.7812
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1850.6475
Zero-point vibrational energy (Hartree): 0.178144
Internal energy at 0 K (Hartree): -461.344792
Internal energy at 298.15 K (Hartree): -461.333529
Enthalpy at 298.15 K (Hartree): -461.332585
Free energy at 298.15 K (Hartree): -461.382831
Heat capacity at 298.15 K (cal/mol K): 37.598
Atomization energy at 0 K (kcal/mol): -1924.6623468231
Atomization energy at 298.15 K (kcal/mol): -1936.2580856341
Atomization enthalpy at 298.15 K (kcal/mol): -1948.112985662
Atomization free energy at 298.15 K (kcal/mol): -1785.3942543811