Molecule SMILES: C1CC(=O)C(=NO)C=C1
Rotational constants A, B, C (GHz): 2.55581, 1.48832, 0.96957
Dipole moment mu (Debye): 3.2628
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1164.5755
Zero-point vibrational energy (Hartree): 0.124817
Internal energy at 0 K (Hartree): -437.877781
Internal energy at 298.15 K (Hartree): -437.869841
Enthalpy at 298.15 K (Hartree): -437.868897
Free energy at 298.15 K (Hartree): -437.910587
Heat capacity at 298.15 K (cal/mol K): 29.952
Atomization energy at 0 K (kcal/mol): -1620.3656624711
Atomization energy at 298.15 K (kcal/mol): -1629.6038499691
Atomization enthalpy at 298.15 K (kcal/mol): -1638.493769972
Atomization free energy at 298.15 K (kcal/mol): -1511.189136615