Molecule SMILES: c1c(c(on1)C#N)CO
Rotational constants A, B, C (GHz): 2.28959, 1.48962, 0.91929
Dipole moment mu (Debye): 4.5988
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1162.8945
Zero-point vibrational energy (Hartree): 0.089317
Internal energy at 0 K (Hartree): -452.736813
Internal energy at 298.15 K (Hartree): -452.72882
Enthalpy at 298.15 K (Hartree): -452.727876
Free energy at 298.15 K (Hartree): -452.770528
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1383.645422329
Atomization energy at 298.15 K (kcal/mol): -1390.184066109
Atomization enthalpy at 298.15 K (kcal/mol): -1397.294998097
Atomization free energy at 298.15 K (kcal/mol): -1294.7876378931