Molecule SMILES: N=C1ON=CN=C1C#N
Rotational constants A, B, C (GHz): 3.24537, 1.54671, 1.04749
Dipole moment mu (Debye): 3.1441
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.138
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1009.3771
Zero-point vibrational energy (Hartree): 0.066128
Internal energy at 0 K (Hartree): -447.695411
Internal energy at 298.15 K (Hartree): -447.688323
Enthalpy at 298.15 K (Hartree): -447.687379
Free energy at 298.15 K (Hartree): -447.727583
Heat capacity at 298.15 K (cal/mol K): 25.275
Atomization energy at 0 K (kcal/mol): -1197.132804786
Atomization energy at 298.15 K (kcal/mol): -1202.461611214
Atomization enthalpy at 298.15 K (kcal/mol): -1208.386551192
Atomization free energy at 298.15 K (kcal/mol): -1120.317545569