Molecule SMILES: Cc1cc(cc(c1)O)C
Rotational constants A, B, C (GHz): 1.78937, 1.75755, 0.89651
Dipole moment mu (Debye): 1.2579
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1305.072
Zero-point vibrational energy (Hartree): 0.158984
Internal energy at 0 K (Hartree): -385.975493
Internal energy at 298.15 K (Hartree): -385.966248
Enthalpy at 298.15 K (Hartree): -385.965304
Free energy at 298.15 K (Hartree): -386.010992
Heat capacity at 298.15 K (cal/mol K): 34.018
Atomization energy at 0 K (kcal/mol): -1966.618226072
Atomization energy at 298.15 K (kcal/mol): -1977.7044275751
Atomization enthalpy at 298.15 K (kcal/mol): -1988.373335593
Atomization free energy at 298.15 K (kcal/mol): -1839.639269886