Molecule SMILES: Cn1c(c(cn1)C#N)O
Rotational constants A, B, C (GHz): 3.5104, 1.31057, 0.96009
Dipole moment mu (Debye): 4.033
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1139.8306
Zero-point vibrational energy (Hartree): 0.102199
Internal energy at 0 K (Hartree): -432.907167
Internal energy at 298.15 K (Hartree): -432.898845
Enthalpy at 298.15 K (Hartree): -432.897901
Free energy at 298.15 K (Hartree): -432.941108
Heat capacity at 298.15 K (cal/mol K): 29.136
Atomization energy at 0 K (kcal/mol): -1478.27315202
Atomization energy at 298.15 K (kcal/mol): -1485.493898083
Atomization enthalpy at 298.15 K (kcal/mol): -1493.197826076
Atomization free energy at 298.15 K (kcal/mol): -1382.819620485