Molecule SMILES: CCc1cc(c(o1)C)O
Rotational constants A, B, C (GHz): 3.12464, 1.08273, 0.85395
Dipole moment mu (Debye): 1.6085
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1392.5542
Zero-point vibrational energy (Hartree): 0.157566
Internal energy at 0 K (Hartree): -423.068667
Internal energy at 298.15 K (Hartree): -423.05879
Enthalpy at 298.15 K (Hartree): -423.057846
Free energy at 298.15 K (Hartree): -423.103964
Heat capacity at 298.15 K (cal/mol K): 35.164
Atomization energy at 0 K (kcal/mol): -1888.4098968751
Atomization energy at 298.15 K (kcal/mol): -1899.0988851811
Atomization enthalpy at 298.15 K (kcal/mol): -1909.767793199
Atomization free energy at 298.15 K (kcal/mol): -1761.0481601991