Molecule SMILES: CC1C(C)C2=CC=NN12
Rotational constants A, B, C (GHz): 2.98144, 1.51765, 1.10186
Dipole moment mu (Debye): 3.0882
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1130.3361
Zero-point vibrational energy (Hartree): 0.160959
Internal energy at 0 K (Hartree): -382.067359
Internal energy at 298.15 K (Hartree): -382.059118
Enthalpy at 298.15 K (Hartree): -382.058174
Free energy at 298.15 K (Hartree): -382.100275
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1863.3898580271
Atomization energy at 298.15 K (kcal/mol): -1875.1054510571
Atomization enthalpy at 298.15 K (kcal/mol): -1885.774359075
Atomization free energy at 298.15 K (kcal/mol): -1734.4298559281