Molecule SMILES: OCCC(CO)C=O
Rotational constants A, B, C (GHz): 3.23318, 1.08997, 0.86948
Dipole moment mu (Debye): 2.3036
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1298.625
Zero-point vibrational energy (Hartree): 0.150778
Internal energy at 0 K (Hartree): -422.070526
Internal energy at 298.15 K (Hartree): -422.06058
Enthalpy at 298.15 K (Hartree): -422.059636
Free energy at 298.15 K (Hartree): -422.106143
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1656.748634291
Atomization energy at 298.15 K (kcal/mol): -1666.5045167141
Atomization enthalpy at 298.15 K (kcal/mol): -1676.581056236
Atomization free energy at 298.15 K (kcal/mol): -1538.458795228