Molecule SMILES: N=C1C=CON=C1
Rotational constants A, B, C (GHz): 5.85927, 2.76464, 1.87836
Dipole moment mu (Debye): 0.661
Isotropic polarizability alpha (Bohr^3): 57.12
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 615.8909
Zero-point vibrational energy (Hartree): 0.08019
Internal energy at 0 K (Hartree): -339.406341
Internal energy at 298.15 K (Hartree): -339.401034
Enthalpy at 298.15 K (Hartree): -339.40009
Free energy at 298.15 K (Hartree): -339.435435
Heat capacity at 298.15 K (cal/mol K): 19.834
Atomization energy at 0 K (kcal/mol): -1120.64322274
Atomization energy at 298.15 K (kcal/mol): -1127.089622697
Atomization enthalpy at 298.15 K (kcal/mol): -1133.015817693
Atomization free energy at 298.15 K (kcal/mol): -1047.395979697