Molecule SMILES: c1c(c(c([nH]1)O)O)C#N
Rotational constants A, B, C (GHz): 3.39772, 1.28947, 0.93473
Dipole moment mu (Debye): 4.4361
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1131.5944
Zero-point vibrational energy (Hartree): 0.089398
Internal energy at 0 K (Hartree): -452.788565
Internal energy at 298.15 K (Hartree): -452.780015
Enthalpy at 298.15 K (Hartree): -452.779071
Free energy at 298.15 K (Hartree): -452.82174
Heat capacity at 298.15 K (cal/mol K): 30.649
Atomization energy at 0 K (kcal/mol): -1416.1202680971
Atomization energy at 298.15 K (kcal/mol): -1422.309389364
Atomization enthalpy at 298.15 K (kcal/mol): -1429.420321352
Atomization free energy at 298.15 K (kcal/mol): -1326.923628801