Molecule SMILES: CC1C=CC2=CN=NN12
Rotational constants A, B, C (GHz): 3.22401, 1.75299, 1.21046
Dipole moment mu (Debye): 4.967
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 990.7946
Zero-point vibrational energy (Hartree): 0.12722
Internal energy at 0 K (Hartree): -396.941011
Internal energy at 298.15 K (Hartree): -396.934086
Enthalpy at 298.15 K (Hartree): -396.933142
Free energy at 298.15 K (Hartree): -396.972344
Heat capacity at 298.15 K (cal/mol K): 26.838
Atomization energy at 0 K (kcal/mol): -1635.8437994651
Atomization energy at 298.15 K (kcal/mol): -1645.7189085981
Atomization enthalpy at 298.15 K (kcal/mol): -1654.608828601
Atomization free energy at 298.15 K (kcal/mol): -1525.6387863581