Molecule SMILES: CC1CC2=CC=NN12
Rotational constants A, B, C (GHz): 4.69135, 1.88929, 1.45404
Dipole moment mu (Debye): 2.9532
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 863.7988
Zero-point vibrational energy (Hartree): 0.133022
Internal energy at 0 K (Hartree): -342.777039
Internal energy at 298.15 K (Hartree): -342.770312
Enthalpy at 298.15 K (Hartree): -342.769368
Free energy at 298.15 K (Hartree): -342.808131
Heat capacity at 298.15 K (cal/mol K): 25.413
Atomization energy at 0 K (kcal/mol): -1585.4021160091
Atomization energy at 298.15 K (kcal/mol): -1595.4014719241
Atomization enthalpy at 298.15 K (kcal/mol): -1604.292019436
Atomization free energy at 298.15 K (kcal/mol): -1477.7956176711