Molecule SMILES: Cc1ccc(c(c1)O)C
Rotational constants A, B, C (GHz): 3.05756, 1.29548, 0.92037
Dipole moment mu (Debye): 1.2836
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1281.4679
Zero-point vibrational energy (Hartree): 0.159171
Internal energy at 0 K (Hartree): -385.97495
Internal energy at 298.15 K (Hartree): -385.965868
Enthalpy at 298.15 K (Hartree): -385.964924
Free energy at 298.15 K (Hartree): -386.009336
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1966.277488685
Atomization energy at 298.15 K (kcal/mol): -1977.4659741551
Atomization enthalpy at 298.15 K (kcal/mol): -1988.134882173
Atomization free energy at 298.15 K (kcal/mol): -1838.6001149821