Molecule SMILES: CN=c1[nH]cno1
Rotational constants A, B, C (GHz): 7.88899, 2.13033, 1.69512
Dipole moment mu (Debye): 3.2942
Isotropic polarizability alpha (Bohr^3): 53.98
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 696.2656
Zero-point vibrational energy (Hartree): 0.090384
Internal energy at 0 K (Hartree): -356.677429
Internal energy at 298.15 K (Hartree): -356.670767
Enthalpy at 298.15 K (Hartree): -356.669823
Free energy at 298.15 K (Hartree): -356.709383
Heat capacity at 298.15 K (cal/mol K): 22.532
Atomization energy at 0 K (kcal/mol): -1141.806591274
Atomization energy at 298.15 K (kcal/mol): -1148.290641771
Atomization enthalpy at 298.15 K (kcal/mol): -1154.809832772
Atomization free energy at 298.15 K (kcal/mol): -1063.360436166