Molecule SMILES: N=C1C=CON=N1
Rotational constants A, B, C (GHz): 5.80569, 2.85177, 1.91239
Dipole moment mu (Debye): 1.6423
Isotropic polarizability alpha (Bohr^3): 54.9
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 596.6744
Zero-point vibrational energy (Hartree): 0.066223
Internal energy at 0 K (Hartree): -355.442748
Internal energy at 298.15 K (Hartree): -355.436965
Enthalpy at 298.15 K (Hartree): -355.436021
Free energy at 298.15 K (Hartree): -355.472523
Heat capacity at 298.15 K (cal/mol K): 20.605
Atomization energy at 0 K (kcal/mol): -994.884771559
Atomization energy at 298.15 K (kcal/mol): -1000.143296979
Atomization enthalpy at 298.15 K (kcal/mol): -1005.47649597
Atomization free energy at 298.15 K (kcal/mol): -928.442236112