Molecule SMILES: OC1CC1C1=CC=NO1
Rotational constants A, B, C (GHz): 3.82071, 1.21615, 1.06937
Dipole moment mu (Debye): 3.2435
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1124.6499
Zero-point vibrational energy (Hartree): 0.125012
Internal energy at 0 K (Hartree): -437.861823
Internal energy at 298.15 K (Hartree): -437.854298
Enthalpy at 298.15 K (Hartree): -437.853353
Free energy at 298.15 K (Hartree): -437.894205
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1610.3518738491
Atomization energy at 298.15 K (kcal/mol): -1619.850477582
Atomization enthalpy at 298.15 K (kcal/mol): -1628.739770076
Atomization free energy at 298.15 K (kcal/mol): -1500.909284177