Molecule SMILES: c1c2c(on1)CN=CN2
Rotational constants A, B, C (GHz): 3.85163, 1.62211, 1.15144
Dipole moment mu (Debye): 3.5888
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 969.0418
Zero-point vibrational energy (Hartree): 0.104493
Internal energy at 0 K (Hartree): -432.864631
Internal energy at 298.15 K (Hartree): -432.858081
Enthalpy at 298.15 K (Hartree): -432.857137
Free energy at 298.15 K (Hartree): -432.895732
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1451.581429196
Atomization energy at 298.15 K (kcal/mol): -1459.9141212071
Atomization enthalpy at 298.15 K (kcal/mol): -1467.6180492
Atomization free energy at 298.15 K (kcal/mol): -1354.345772101