Molecule SMILES: CC1OCC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.20021, 1.54883, 1.1105
Dipole moment mu (Debye): 2.0891
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1055.1986
Zero-point vibrational energy (Hartree): 0.125618
Internal energy at 0 K (Hartree): -437.869066
Internal energy at 298.15 K (Hartree): -437.861714
Enthalpy at 298.15 K (Hartree): -437.86077
Free energy at 298.15 K (Hartree): -437.901222
Heat capacity at 298.15 K (cal/mol K): 27.534
Atomization energy at 0 K (kcal/mol): -1614.8969215361
Atomization energy at 298.15 K (kcal/mol): -1624.504084326
Atomization enthalpy at 298.15 K (kcal/mol): -1633.394004329
Atomization free energy at 298.15 K (kcal/mol): -1505.3125148301