Molecule SMILES: Cc1nc(on1)C#N
Rotational constants A, B, C (GHz): 7.31239, 1.36096, 1.15565
Dipole moment mu (Debye): 3.3847
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.3106
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 947.9823
Zero-point vibrational energy (Hartree): 0.072479
Internal energy at 0 K (Hartree): -393.592991
Internal energy at 298.15 K (Hartree): -393.586273
Enthalpy at 298.15 K (Hartree): -393.585328
Free energy at 298.15 K (Hartree): -393.624161
Heat capacity at 298.15 K (cal/mol K): 23.275
Atomization energy at 0 K (kcal/mol): -1185.315555298
Atomization energy at 298.15 K (kcal/mol): -1190.876540056
Atomization enthalpy at 298.15 K (kcal/mol): -1196.801480034
Atomization free energy at 298.15 K (kcal/mol): -1110.621276501