Molecule SMILES: N=C1C=COC=N1
Rotational constants A, B, C (GHz): 5.9881, 2.83597, 1.92452
Dipole moment mu (Debye): 3.2038
Isotropic polarizability alpha (Bohr^3): 55.61
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 604.8294
Zero-point vibrational energy (Hartree): 0.081241
Internal energy at 0 K (Hartree): -339.459869
Internal energy at 298.15 K (Hartree): -339.454631
Enthalpy at 298.15 K (Hartree): -339.453687
Free energy at 298.15 K (Hartree): -339.488948
Heat capacity at 298.15 K (cal/mol K): 19.406
Atomization energy at 0 K (kcal/mol): -1154.232524492
Atomization energy at 298.15 K (kcal/mol): -1160.72222257
Atomization enthalpy at 298.15 K (kcal/mol): -1166.648417566
Atomization free energy at 298.15 K (kcal/mol): -1080.975868814