Molecule SMILES: CCc1c(cc([nH]1)O)O
Rotational constants A, B, C (GHz): 2.39891, 1.27063, 0.87869
Dipole moment mu (Debye): 1.8421
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.1649
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1317.1189
Zero-point vibrational energy (Hartree): 0.146267
Internal energy at 0 K (Hartree): -439.118701
Internal energy at 298.15 K (Hartree): -439.108722
Enthalpy at 298.15 K (Hartree): -439.107778
Free energy at 298.15 K (Hartree): -439.153797
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -1771.2025108371
Atomization energy at 298.15 K (kcal/mol): -1780.938312972
Atomization enthalpy at 298.15 K (kcal/mol): -1791.014224985
Atomization free energy at 298.15 K (kcal/mol): -1650.092018819