Molecule SMILES: CC1C(O)CC1=NO
Rotational constants A, B, C (GHz): 3.87215, 1.36681, 1.10525
Dipole moment mu (Debye): 0.8625
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1066.4433
Zero-point vibrational energy (Hartree): 0.14023
Internal energy at 0 K (Hartree): -400.94407
Internal energy at 298.15 K (Hartree): -400.935451
Enthalpy at 298.15 K (Hartree): -400.934507
Free energy at 298.15 K (Hartree): -400.977141
Heat capacity at 298.15 K (cal/mol K): 31.743
Atomization energy at 0 K (kcal/mol): -1565.4680376061
Atomization energy at 298.15 K (kcal/mol): -1575.168071728
Atomization enthalpy at 298.15 K (kcal/mol): -1584.651615245
Atomization free energy at 298.15 K (kcal/mol): -1452.2139582681