Molecule SMILES: N=C1OC=C(N=C1)C#N
Rotational constants A, B, C (GHz): 5.71779, 1.07131, 0.90226
Dipole moment mu (Debye): 3.801
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1165.4783
Zero-point vibrational energy (Hartree): 0.078926
Internal energy at 0 K (Hartree): -431.693302
Internal energy at 298.15 K (Hartree): -431.686265
Enthalpy at 298.15 K (Hartree): -431.685321
Free energy at 298.15 K (Hartree): -431.725207
Heat capacity at 298.15 K (cal/mol K): 25.785
Atomization energy at 0 K (kcal/mol): -1344.413559649
Atomization energy at 298.15 K (kcal/mol): -1350.663549289
Atomization enthalpy at 298.15 K (kcal/mol): -1357.181485272
Atomization free energy at 298.15 K (kcal/mol): -1261.0533815621