Molecule SMILES: CN=C1N=CON=N1
Rotational constants A, B, C (GHz): 1.83185, 1.55005, 0.85152
Dipole moment mu (Debye): 3.165
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1236.9877
Zero-point vibrational energy (Hartree): 0.078033
Internal energy at 0 K (Hartree): -410.89334
Internal energy at 298.15 K (Hartree): -410.882274
Enthalpy at 298.15 K (Hartree): -410.88133
Free energy at 298.15 K (Hartree): -410.934945
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1224.840464681
Atomization energy at 298.15 K (kcal/mol): -1228.560965542
Atomization enthalpy at 298.15 K (kcal/mol): -1235.079529034
Atomization free energy at 298.15 K (kcal/mol): -1149.700654494