Molecule SMILES: CC(=NO)C(O)CC=O
Rotational constants A, B, C (GHz): 3.27502, 0.82512, 0.69889
Dipole moment mu (Debye): 3.0252
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1569.8164
Zero-point vibrational energy (Hartree): 0.143127
Internal energy at 0 K (Hartree): -476.187384
Internal energy at 298.15 K (Hartree): -476.176821
Enthalpy at 298.15 K (Hartree): -476.175877
Free energy at 298.15 K (Hartree): -476.224103
Heat capacity at 298.15 K (cal/mol K): 36.578
Atomization energy at 0 K (kcal/mol): -1677.6258587211
Atomization energy at 298.15 K (kcal/mol): -1686.994568091
Atomization enthalpy at 298.15 K (kcal/mol): -1697.070480104
Atomization free energy at 298.15 K (kcal/mol): -1557.277790138