Molecule SMILES: Cc1cc(ccc1O)O
Rotational constants A, B, C (GHz): 3.03667, 1.31748, 0.92414
Dipole moment mu (Debye): 2.7891
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1215.5585
Zero-point vibrational energy (Hartree): 0.136046
Internal energy at 0 K (Hartree): -421.901157
Internal energy at 298.15 K (Hartree): -421.8927
Enthalpy at 298.15 K (Hartree): -421.891756
Free energy at 298.15 K (Hartree): -421.933715
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1783.6384841991
Atomization energy at 298.15 K (kcal/mol): -1793.441429797
Atomization enthalpy at 298.15 K (kcal/mol): -1802.924345805
Atomization free energy at 298.15 K (kcal/mol): -1667.928962144