Molecule SMILES: CC1CC2=C(N1)N=NO2
Rotational constants A, B, C (GHz): 3.93846, 1.35252, 1.1301
Dipole moment mu (Debye): 4.9865
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1064.9324
Zero-point vibrational energy (Hartree): 0.125732
Internal energy at 0 K (Hartree): -434.033505
Internal energy at 298.15 K (Hartree): -434.026153
Enthalpy at 298.15 K (Hartree): -434.025209
Free energy at 298.15 K (Hartree): -434.065506
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1557.208764148
Atomization energy at 298.15 K (kcal/mol): -1566.8152994291
Atomization enthalpy at 298.15 K (kcal/mol): -1575.7052194321
Atomization free energy at 298.15 K (kcal/mol): -1447.1669033811