Molecule SMILES: Cc1ccc(cc1O)F
Rotational constants A, B, C (GHz): 3.10616, 1.28551, 0.91442
Dipole moment mu (Debye): 2.8411
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1196.2634
Zero-point vibrational energy (Hartree): 0.123929
Internal energy at 0 K (Hartree): -445.927967
Internal energy at 298.15 K (Hartree): -445.92001
Enthalpy at 298.15 K (Hartree): -445.919066
Free energy at 298.15 K (Hartree): -445.960208
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1703.9021705871
Atomization energy at 298.15 K (kcal/mol): -1713.1303179411
Atomization enthalpy at 298.15 K (kcal/mol): -1722.0202379441
Atomization free energy at 298.15 K (kcal/mol): -1594.7664328161