Molecule SMILES: Cc1ccc(nc1C)O
Rotational constants A, B, C (GHz): 2.99854, 1.37529, 0.95394
Dipole moment mu (Debye): 1.4964
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1218.5956
Zero-point vibrational energy (Hartree): 0.148226
Internal energy at 0 K (Hartree): -402.038
Internal energy at 298.15 K (Hartree): -402.029464
Enthalpy at 298.15 K (Hartree): -402.02852
Free energy at 298.15 K (Hartree): -402.071006
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1857.2377597911
Atomization energy at 298.15 K (kcal/mol): -1867.8796849221
Atomization enthalpy at 298.15 K (kcal/mol): -1877.955596935
Atomization free energy at 298.15 K (kcal/mol): -1735.0717976351