Molecule SMILES: CC1CC(CC1=O)=NO
Rotational constants A, B, C (GHz): 3.34334, 1.06935, 0.83703
Dipole moment mu (Debye): 2.0229
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1343.2761
Zero-point vibrational energy (Hartree): 0.145984
Internal energy at 0 K (Hartree): -439.085359
Internal energy at 298.15 K (Hartree): -439.076377
Enthalpy at 298.15 K (Hartree): -439.075433
Free energy at 298.15 K (Hartree): -439.119385
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -1750.2801057591
Atomization energy at 298.15 K (kcal/mol): -1760.641534367
Atomization enthalpy at 298.15 K (kcal/mol): -1770.71744638
Atomization free energy at 298.15 K (kcal/mol): -1628.4981791111