Molecule SMILES: CC1CC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 4.46015, 1.30581, 1.06386
Dipole moment mu (Debye): 5.1456
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1081.7257
Zero-point vibrational energy (Hartree): 0.112781
Internal energy at 0 K (Hartree): -453.909372
Internal energy at 298.15 K (Hartree): -453.902053
Enthalpy at 298.15 K (Hartree): -453.901109
Free energy at 298.15 K (Hartree): -453.941677
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1491.5851279461
Atomization energy at 298.15 K (kcal/mol): -1500.3238182801
Atomization enthalpy at 298.15 K (kcal/mol): -1508.6207422781
Atomization free energy at 298.15 K (kcal/mol): -1388.4715940481