Molecule SMILES: N=C1OC=CC=N1
Rotational constants A, B, C (GHz): 5.80101, 2.9884, 1.97234
Dipole moment mu (Debye): 4.7952
Isotropic polarizability alpha (Bohr^3): 56.62
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 597.0822
Zero-point vibrational energy (Hartree): 0.080364
Internal energy at 0 K (Hartree): -339.455981
Internal energy at 298.15 K (Hartree): -339.45062
Enthalpy at 298.15 K (Hartree): -339.449675
Free energy at 298.15 K (Hartree): -339.485369
Heat capacity at 298.15 K (cal/mol K): 19.747
Atomization energy at 0 K (kcal/mol): -1151.7927695
Atomization energy at 298.15 K (kcal/mol): -1158.205283971
Atomization enthalpy at 298.15 K (kcal/mol): -1164.130851458
Atomization free energy at 298.15 K (kcal/mol): -1078.730014103