Molecule SMILES: CCc1c(cc(o1)C)O
Rotational constants A, B, C (GHz): 2.24449, 1.35456, 0.8946
Dipole moment mu (Debye): 1.7314
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1338.0548
Zero-point vibrational energy (Hartree): 0.157593
Internal energy at 0 K (Hartree): -423.068555
Internal energy at 298.15 K (Hartree): -423.058715
Enthalpy at 298.15 K (Hartree): -423.057771
Free energy at 298.15 K (Hartree): -423.103673
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1888.3396158671
Atomization energy at 298.15 K (kcal/mol): -1899.051822006
Atomization enthalpy at 298.15 K (kcal/mol): -1909.720730024
Atomization free energy at 298.15 K (kcal/mol): -1760.86555508