Molecule SMILES: CN=C1ON=CN=C1C
Rotational constants A, B, C (GHz): 2.49236, 1.68063, 1.0163
Dipole moment mu (Debye): 1.0908
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1134.2361
Zero-point vibrational energy (Hartree): 0.122945
Internal energy at 0 K (Hartree): -434.046908
Internal energy at 298.15 K (Hartree): -434.038227
Enthalpy at 298.15 K (Hartree): -434.037282
Free energy at 298.15 K (Hartree): -434.08087
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1565.619267275
Atomization energy at 298.15 K (kcal/mol): -1574.391843095
Atomization enthalpy at 298.15 K (kcal/mol): -1583.281135589
Atomization free energy at 298.15 K (kcal/mol): -1456.807951657