Molecule SMILES: c1nc(on1)CC#N
Rotational constants A, B, C (GHz): 6.13551, 1.35826, 1.21971
Dipole moment mu (Debye): 3.5817
Isotropic polarizability alpha (Bohr^3): 55.65
HOMO energy (Hartree): -0.3124
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 917.4488
Zero-point vibrational energy (Hartree): 0.073381
Internal energy at 0 K (Hartree): -393.589944
Internal energy at 298.15 K (Hartree): -393.583438
Enthalpy at 298.15 K (Hartree): -393.582494
Free energy at 298.15 K (Hartree): -393.622005
Heat capacity at 298.15 K (cal/mol K): 22.109
Atomization energy at 0 K (kcal/mol): -1183.403535375
Atomization energy at 298.15 K (kcal/mol): -1189.097552041
Atomization enthalpy at 298.15 K (kcal/mol): -1195.023119528
Atomization free energy at 298.15 K (kcal/mol): -1109.268367097