Molecule SMILES: Cc1c(c(c[nH]1)C#N)O
Rotational constants A, B, C (GHz): 3.36013, 1.27487, 0.92958
Dipole moment mu (Debye): 5.4555
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1187.9393
Zero-point vibrational energy (Hartree): 0.113276
Internal energy at 0 K (Hartree): -416.868737
Internal energy at 298.15 K (Hartree): -416.860072
Enthalpy at 298.15 K (Hartree): -416.859128
Free energy at 298.15 K (Hartree): -416.902135
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1602.7621524941
Atomization energy at 298.15 K (kcal/mol): -1610.656843223
Atomization enthalpy at 298.15 K (kcal/mol): -1618.953767221
Atomization free energy at 298.15 K (kcal/mol): -1500.590509605