Molecule SMILES: N=C1N=CNC=C1C#N
Rotational constants A, B, C (GHz): 3.08241, 1.53006, 1.0225
Dipole moment mu (Debye): 8.4229
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1057.3319
Zero-point vibrational energy (Hartree): 0.092596
Internal energy at 0 K (Hartree): -411.837184
Internal energy at 298.15 K (Hartree): -411.829988
Enthalpy at 298.15 K (Hartree): -411.829044
Free energy at 298.15 K (Hartree): -411.869162
Heat capacity at 298.15 K (cal/mol K): 26.686
Atomization energy at 0 K (kcal/mol): -1422.429871092
Atomization energy at 298.15 K (kcal/mol): -1429.468639545
Atomization enthalpy at 298.15 K (kcal/mol): -1436.579571533
Atomization free energy at 298.15 K (kcal/mol): -1332.377937029