Molecule SMILES: c1nc(on1)CN
Rotational constants A, B, C (GHz): 7.85289, 2.02596, 1.65481
Dipole moment mu (Debye): 2.4321
Isotropic polarizability alpha (Bohr^3): 50.98
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 706.6927
Zero-point vibrational energy (Hartree): 0.09201
Internal energy at 0 K (Hartree): -356.685238
Internal energy at 298.15 K (Hartree): -356.679015
Enthalpy at 298.15 K (Hartree): -356.67807
Free energy at 298.15 K (Hartree): -356.715969
Heat capacity at 298.15 K (cal/mol K): 21.376
Atomization energy at 0 K (kcal/mol): -1146.706809055
Atomization energy at 298.15 K (kcal/mol): -1153.466336003
Atomization enthalpy at 298.15 K (kcal/mol): -1159.984899495
Atomization free energy at 298.15 K (kcal/mol): -1067.49321044