Molecule SMILES: Cc1ccc(c(n1)O)F
Rotational constants A, B, C (GHz): 3.11172, 1.36608, 0.95492
Dipole moment mu (Debye): 1.97
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1153.8614
Zero-point vibrational energy (Hartree): 0.112639
Internal energy at 0 K (Hartree): -461.985775
Internal energy at 298.15 K (Hartree): -461.977988
Enthalpy at 298.15 K (Hartree): -461.977044
Free energy at 298.15 K (Hartree): -462.018303
Heat capacity at 298.15 K (cal/mol K): 29.312
Atomization energy at 0 K (kcal/mol): -1591.5730395151
Atomization energy at 298.15 K (kcal/mol): -1600.0186831461
Atomization enthalpy at 298.15 K (kcal/mol): -1608.3156071441
Atomization free energy at 298.15 K (kcal/mol): -1488.9947707941