Molecule SMILES: C1CC1N=c2onno2
Rotational constants A, B, C (GHz): 6.23826, 0.88353, 0.82452
Dipole moment mu (Debye): 1.6601
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1342.6634
Zero-point vibrational energy (Hartree): 0.099517
Internal energy at 0 K (Hartree): -469.909998
Internal energy at 298.15 K (Hartree): -469.902467
Enthalpy at 298.15 K (Hartree): -469.901523
Free energy at 298.15 K (Hartree): -469.943072
Heat capacity at 298.15 K (cal/mol K): 27.149
Atomization energy at 0 K (kcal/mol): -1343.373777236
Atomization energy at 298.15 K (kcal/mol): -1351.090255409
Atomization enthalpy at 298.15 K (kcal/mol): -1358.7941834021
Atomization free energy at 298.15 K (kcal/mol): -1247.120171726