Molecule SMILES: Cc1cc(c(cn1)O)F
Rotational constants A, B, C (GHz): 3.16581, 1.32841, 0.94119
Dipole moment mu (Debye): 1.8938
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1169.3795
Zero-point vibrational energy (Hartree): 0.112214
Internal energy at 0 K (Hartree): -461.976004
Internal energy at 298.15 K (Hartree): -461.967997
Enthalpy at 298.15 K (Hartree): -461.967053
Free energy at 298.15 K (Hartree): -462.009324
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1585.441649076
Atomization energy at 298.15 K (kcal/mol): -1593.7492407271
Atomization enthalpy at 298.15 K (kcal/mol): -1602.0461647251
Atomization free energy at 298.15 K (kcal/mol): -1483.360367483