Molecule SMILES: C(CO)C(=NO)CC=O
Rotational constants A, B, C (GHz): 2.14522, 0.90923, 0.68507
Dipole moment mu (Debye): 3.3687
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1605.4877
Zero-point vibrational energy (Hartree): 0.143926
Internal energy at 0 K (Hartree): -476.181713
Internal energy at 298.15 K (Hartree): -476.17126
Enthalpy at 298.15 K (Hartree): -476.170316
Free energy at 298.15 K (Hartree): -476.218679
Heat capacity at 298.15 K (cal/mol K): 35.903
Atomization energy at 0 K (kcal/mol): -1674.0672551821
Atomization energy at 298.15 K (kcal/mol): -1683.5049905421
Atomization enthalpy at 298.15 K (kcal/mol): -1693.5809025551
Atomization free energy at 298.15 K (kcal/mol): -1553.874181322