Molecule SMILES: CC1CC2=CC(C)=NN12
Rotational constants A, B, C (GHz): 4.23627, 1.15966, 0.96091
Dipole moment mu (Debye): 2.583
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1270.5709
Zero-point vibrational energy (Hartree): 0.160329
Internal energy at 0 K (Hartree): -382.073389
Internal energy at 298.15 K (Hartree): -382.064853
Enthalpy at 298.15 K (Hartree): -382.063909
Free energy at 298.15 K (Hartree): -382.107032
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1867.1737372971
Atomization energy at 298.15 K (kcal/mol): -1878.7042151721
Atomization enthalpy at 298.15 K (kcal/mol): -1889.37312319
Atomization free energy at 298.15 K (kcal/mol): -1738.6699342411