Molecule SMILES: Cc1ccccc1O
Rotational constants A, B, C (GHz): 3.2577, 2.20484, 1.32579
Dipole moment mu (Debye): 1.5832
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 899.0706
Zero-point vibrational energy (Hartree): 0.131985
Internal energy at 0 K (Hartree): -346.681057
Internal energy at 298.15 K (Hartree): -346.673905
Enthalpy at 298.15 K (Hartree): -346.672961
Free energy at 298.15 K (Hartree): -346.71202
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1686.0476570101
Atomization energy at 298.15 K (kcal/mol): -1695.7809491091
Atomization enthalpy at 298.15 K (kcal/mol): -1704.671496621
Atomization free energy at 298.15 K (kcal/mol): -1578.7204001771