Molecule SMILES: C(CC(=NO)CO)C=O
Rotational constants A, B, C (GHz): 3.63808, 0.67824, 0.60198
Dipole moment mu (Debye): 3.0832
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1772.421
Zero-point vibrational energy (Hartree): 0.144502
Internal energy at 0 K (Hartree): -476.180052
Internal energy at 298.15 K (Hartree): -476.169864
Enthalpy at 298.15 K (Hartree): -476.16892
Free energy at 298.15 K (Hartree): -476.216645
Heat capacity at 298.15 K (cal/mol K): 35.38
Atomization energy at 0 K (kcal/mol): -1673.0249627331
Atomization energy at 298.15 K (kcal/mol): -1682.6289879781
Atomization enthalpy at 298.15 K (kcal/mol): -1692.7048999911
Atomization free energy at 298.15 K (kcal/mol): -1552.5978280161