Molecule SMILES: OC1CC1C1=NC=NO1
Rotational constants A, B, C (GHz): 3.89202, 1.24025, 1.09146
Dipole moment mu (Debye): 1.9719
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1090.956
Zero-point vibrational energy (Hartree): 0.113523
Internal energy at 0 K (Hartree): -453.926827
Internal energy at 298.15 K (Hartree): -453.919444
Enthalpy at 298.15 K (Hartree): -453.9185
Free energy at 298.15 K (Hartree): -453.959121
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1502.5382975411
Atomization energy at 298.15 K (kcal/mol): -1511.236827299
Atomization enthalpy at 298.15 K (kcal/mol): -1519.533751297
Atomization free energy at 298.15 K (kcal/mol): -1399.4178610441