Molecule SMILES: c1cc(c(nc1)CO)F
Rotational constants A, B, C (GHz): 2.4894, 1.56731, 0.96753
Dipole moment mu (Debye): 3.6086
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1127.4022
Zero-point vibrational energy (Hartree): 0.113294
Internal energy at 0 K (Hartree): -461.965868
Internal energy at 298.15 K (Hartree): -461.958314
Enthalpy at 298.15 K (Hartree): -461.95737
Free energy at 298.15 K (Hartree): -461.998462
Heat capacity at 298.15 K (cal/mol K): 28.201
Atomization energy at 0 K (kcal/mol): -1579.0812178521
Atomization energy at 298.15 K (kcal/mol): -1587.67307108
Atomization enthalpy at 298.15 K (kcal/mol): -1595.969995078
Atomization free energy at 298.15 K (kcal/mol): -1476.5443647251