Molecule SMILES: [N-]1[NH+]=CC=C2C=CN=C12
Rotational constants A, B, C (GHz): 3.96247, 1.73829, 1.20825
Dipole moment mu (Debye): 5.1213
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 938.092
Zero-point vibrational energy (Hartree): 0.106236
Internal energy at 0 K (Hartree): -395.770519
Internal energy at 298.15 K (Hartree): -395.764673
Enthalpy at 298.15 K (Hartree): -395.763729
Free energy at 298.15 K (Hartree): -395.800557
Heat capacity at 298.15 K (cal/mol K): 23.981
Atomization energy at 0 K (kcal/mol): -1529.201154951
Atomization energy at 298.15 K (kcal/mol): -1537.9762408071
Atomization enthalpy at 298.15 K (kcal/mol): -1545.6801688
Atomization free energy at 298.15 K (kcal/mol): -1431.554479461