Molecule SMILES: CC1C=CC2=CC=NN12
Rotational constants A, B, C (GHz): 3.16353, 1.76192, 1.20677
Dipole moment mu (Debye): 2.5084
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1010.5301
Zero-point vibrational energy (Hartree): 0.139252
Internal energy at 0 K (Hartree): -380.907126
Internal energy at 298.15 K (Hartree): -380.900058
Enthalpy at 298.15 K (Hartree): -380.899114
Free energy at 298.15 K (Hartree): -380.938551
Heat capacity at 298.15 K (cal/mol K): 27.807
Atomization energy at 0 K (kcal/mol): -1763.1848283441
Atomization energy at 298.15 K (kcal/mol): -1773.8593839431
Atomization enthalpy at 298.15 K (kcal/mol): -1783.342299951
Atomization free energy at 298.15 K (kcal/mol): -1646.6601720981