Molecule SMILES: C1C=CC2C=CC3C1N23
Rotational constants A, B, C (GHz): 2.80698, 2.10416, 1.66988
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 873.075
Zero-point vibrational energy (Hartree): 0.151526
Internal energy at 0 K (Hartree): -364.800421
Internal energy at 298.15 K (Hartree): -364.794126
Enthalpy at 298.15 K (Hartree): -364.793182
Free energy at 298.15 K (Hartree): -364.830654
Heat capacity at 298.15 K (cal/mol K): 26.962
Atomization energy at 0 K (kcal/mol): -1844.830651843
Atomization energy at 298.15 K (kcal/mol): -1856.8794521521
Atomization enthalpy at 298.15 K (kcal/mol): -1866.955364165
Atomization free energy at 298.15 K (kcal/mol): -1721.1806309021