Molecule SMILES: NC1=NC=NC=NC1=N
Rotational constants A, B, C (GHz): 2.72128, 1.82934, 1.20096
Dipole moment mu (Debye): 2.4677
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 975.6767
Zero-point vibrational energy (Hartree): 0.104239
Internal energy at 0 K (Hartree): -429.079381
Internal energy at 298.15 K (Hartree): -429.072064
Enthalpy at 298.15 K (Hartree): -429.07112
Free energy at 298.15 K (Hartree): -429.111388
Heat capacity at 298.15 K (cal/mol K): 27.482
Atomization energy at 0 K (kcal/mol): -1425.463877107
Atomization energy at 298.15 K (kcal/mol): -1433.314642206
Atomization enthalpy at 298.15 K (kcal/mol): -1441.018570199
Atomization free energy at 298.15 K (kcal/mol): -1328.436553