Molecule SMILES: CC(CC(O)C=O)=NO
Rotational constants A, B, C (GHz): 4.07691, 0.75359, 0.68314
Dipole moment mu (Debye): 1.5373
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1603.37
Zero-point vibrational energy (Hartree): 0.143551
Internal energy at 0 K (Hartree): -476.191932
Internal energy at 298.15 K (Hartree): -476.181565
Enthalpy at 298.15 K (Hartree): -476.180621
Free energy at 298.15 K (Hartree): -476.228908
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -1680.4797696531
Atomization energy at 298.15 K (kcal/mol): -1689.971470787
Atomization enthalpy at 298.15 K (kcal/mol): -1700.0473828
Atomization free energy at 298.15 K (kcal/mol): -1560.292970883