Molecule SMILES: C1C2CC3=NON=C3N12
Rotational constants A, B, C (GHz): 3.97861, 1.67144, 1.28699
Dipole moment mu (Debye): 4.9569
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 914.8826
Zero-point vibrational energy (Hartree): 0.103408
Internal energy at 0 K (Hartree): -432.792264
Internal energy at 298.15 K (Hartree): -432.786247
Enthalpy at 298.15 K (Hartree): -432.785302
Free energy at 298.15 K (Hartree): -432.82259
Heat capacity at 298.15 K (cal/mol K): 24.147
Atomization energy at 0 K (kcal/mol): -1406.170485393
Atomization energy at 298.15 K (kcal/mol): -1414.837639701
Atomization enthalpy at 298.15 K (kcal/mol): -1422.5409401851
Atomization free energy at 298.15 K (kcal/mol): -1308.448508823