Molecule SMILES: CC1C=CN2C=NC=C12
Rotational constants A, B, C (GHz): 3.2984, 1.63476, 1.16064
Dipole moment mu (Debye): 3.7316
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1038.4759
Zero-point vibrational energy (Hartree): 0.139269
Internal energy at 0 K (Hartree): -380.916196
Internal energy at 298.15 K (Hartree): -380.909126
Enthalpy at 298.15 K (Hartree): -380.908182
Free energy at 298.15 K (Hartree): -380.947618
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1768.876334974
Atomization energy at 298.15 K (kcal/mol): -1779.5496355551
Atomization enthalpy at 298.15 K (kcal/mol): -1789.032551563
Atomization free energy at 298.15 K (kcal/mol): -1652.349796201