Molecule SMILES: Cc1c(onc1N)C#N
Rotational constants A, B, C (GHz): 3.31859, 1.30444, 0.94287
Dipole moment mu (Debye): 5.5547
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1155.8546
Zero-point vibrational energy (Hartree): 0.101239
Internal energy at 0 K (Hartree): -432.880717
Internal energy at 298.15 K (Hartree): -432.872391
Enthalpy at 298.15 K (Hartree): -432.871447
Free energy at 298.15 K (Hartree): -432.913686
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1461.67553897
Atomization energy at 298.15 K (kcal/mol): -1468.893774997
Atomization enthalpy at 298.15 K (kcal/mol): -1476.59770299
Atomization free energy at 298.15 K (kcal/mol): -1365.612068687