Molecule SMILES: CN1C2C3N4C2C1C34C
Rotational constants A, B, C (GHz): 2.78254, 1.92536, 1.51061
Dipole moment mu (Debye): 1.6737
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 948.1453
Zero-point vibrational energy (Hartree): 0.160036
Internal energy at 0 K (Hartree): -381.975633
Internal energy at 298.15 K (Hartree): -381.968205
Enthalpy at 298.15 K (Hartree): -381.967261
Free energy at 298.15 K (Hartree): -382.007079
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1805.830967493
Atomization energy at 298.15 K (kcal/mol): -1818.05672534
Atomization enthalpy at 298.15 K (kcal/mol): -1828.725633358
Atomization free energy at 298.15 K (kcal/mol): -1675.948527164