Molecule SMILES: CN=C1C=CNN=C1O
Rotational constants A, B, C (GHz): 3.11953, 1.47122, 1.00596
Dipole moment mu (Debye): 4.0285
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1129.3384
Zero-point vibrational energy (Hartree): 0.12535
Internal energy at 0 K (Hartree): -434.070744
Internal energy at 298.15 K (Hartree): -434.062406
Enthalpy at 298.15 K (Hartree): -434.061462
Free energy at 298.15 K (Hartree): -434.10393
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1580.576571799
Atomization energy at 298.15 K (kcal/mol): -1589.564383206
Atomization enthalpy at 298.15 K (kcal/mol): -1598.454303209
Atomization free energy at 298.15 K (kcal/mol): -1471.278309197