Molecule SMILES: CC1=NC=CC(=N)C=N1
Rotational constants A, B, C (GHz): 3.2087, 1.39501, 1.0613
Dipole moment mu (Debye): 1.4432
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1125.645
Zero-point vibrational energy (Hartree): 0.125139
Internal energy at 0 K (Hartree): -396.945135
Internal energy at 298.15 K (Hartree): -396.937211
Enthalpy at 298.15 K (Hartree): -396.936266
Free energy at 298.15 K (Hartree): -396.977764
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1638.431646581
Atomization energy at 298.15 K (kcal/mol): -1647.679874223
Atomization enthalpy at 298.15 K (kcal/mol): -1656.569166717
Atomization free energy at 298.15 K (kcal/mol): -1529.039885138