Molecule SMILES: Cc1ccc(nc1)CO
Rotational constants A, B, C (GHz): 4.83372, 0.97469, 0.81938
Dipole moment mu (Debye): 0.7144
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1391.2541
Zero-point vibrational energy (Hartree): 0.148296
Internal energy at 0 K (Hartree): -402.010931
Internal energy at 298.15 K (Hartree): -402.00204
Enthalpy at 298.15 K (Hartree): -402.001095
Free energy at 298.15 K (Hartree): -402.045561
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1840.2517186701
Atomization energy at 298.15 K (kcal/mol): -1850.6708781061
Atomization enthalpy at 298.15 K (kcal/mol): -1860.74616261
Atomization free energy at 298.15 K (kcal/mol): -1719.1048311301