Molecule SMILES: c1cc(ccc1O)F
Rotational constants A, B, C (GHz): 5.6594, 1.45512, 1.15751
Dipole moment mu (Debye): 1.8824
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 925.6002
Zero-point vibrational energy (Hartree): 0.096324
Internal energy at 0 K (Hartree): -406.632582
Internal energy at 298.15 K (Hartree): -406.626269
Enthalpy at 298.15 K (Hartree): -406.625325
Free energy at 298.15 K (Hartree): -406.66287
Heat capacity at 298.15 K (cal/mol K): 24.819
Atomization energy at 0 K (kcal/mol): -1422.7360954841
Atomization energy at 298.15 K (kcal/mol): -1430.329581893
Atomization enthalpy at 298.15 K (kcal/mol): -1437.44114139
Atomization free energy at 298.15 K (kcal/mol): -1334.8729128131