Molecule SMILES: Cc1ccc(c(c1)O)F
Rotational constants A, B, C (GHz): 3.13865, 1.29394, 0.92145
Dipole moment mu (Debye): 0.773
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1203.0978
Zero-point vibrational energy (Hartree): 0.123976
Internal energy at 0 K (Hartree): -445.927221
Internal energy at 298.15 K (Hartree): -445.919113
Enthalpy at 298.15 K (Hartree): -445.918168
Free energy at 298.15 K (Hartree): -445.960524
Heat capacity at 298.15 K (cal/mol K): 30.649
Atomization energy at 0 K (kcal/mol): -1703.434048873
Atomization energy at 298.15 K (kcal/mol): -1712.5674423681
Atomization enthalpy at 298.15 K (kcal/mol): -1721.4567348621
Atomization free energy at 298.15 K (kcal/mol): -1594.9647256601