Molecule SMILES: CN1C2C3C4N3C2C14C
Rotational constants A, B, C (GHz): 2.59535, 2.11152, 1.58252
Dipole moment mu (Debye): 1.6976
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 921.5278
Zero-point vibrational energy (Hartree): 0.159758
Internal energy at 0 K (Hartree): -381.975815
Internal energy at 298.15 K (Hartree): -381.968387
Enthalpy at 298.15 K (Hartree): -381.967443
Free energy at 298.15 K (Hartree): -382.007158
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1805.945174131
Atomization energy at 298.15 K (kcal/mol): -1818.170931978
Atomization enthalpy at 298.15 K (kcal/mol): -1828.839839996
Atomization free energy at 298.15 K (kcal/mol): -1675.998100375