Molecule SMILES: Cc1c(cc(cn1)F)O
Rotational constants A, B, C (GHz): 3.1383, 1.32167, 0.93546
Dipole moment mu (Debye): 2.1827
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1159.2929
Zero-point vibrational energy (Hartree): 0.112224
Internal energy at 0 K (Hartree): -461.975717
Internal energy at 298.15 K (Hartree): -461.967915
Enthalpy at 298.15 K (Hartree): -461.966971
Free energy at 298.15 K (Hartree): -462.007915
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1585.261553993
Atomization energy at 298.15 K (kcal/mol): -1593.6977849891
Atomization enthalpy at 298.15 K (kcal/mol): -1601.9947089871
Atomization free energy at 298.15 K (kcal/mol): -1482.4762073021