Molecule SMILES: N=C1OC=NC=C1
Rotational constants A, B, C (GHz): 5.96876, 2.87856, 1.94199
Dipole moment mu (Debye): 1.2327
Isotropic polarizability alpha (Bohr^3): 56.03
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 601.5686
Zero-point vibrational energy (Hartree): 0.080879
Internal energy at 0 K (Hartree): -339.465889
Internal energy at 298.15 K (Hartree): -339.460617
Enthalpy at 298.15 K (Hartree): -339.459673
Free energy at 298.15 K (Hartree): -339.49494
Heat capacity at 298.15 K (cal/mol K): 19.562
Atomization energy at 0 K (kcal/mol): -1158.010128672
Atomization energy at 298.15 K (kcal/mol): -1164.478491444
Atomization enthalpy at 298.15 K (kcal/mol): -1170.40468644
Atomization free energy at 298.15 K (kcal/mol): -1084.735902742