Molecule SMILES: Cc1c(c(co1)CO)O
Rotational constants A, B, C (GHz): 3.22697, 1.16029, 0.8626
Dipole moment mu (Debye): 1.7905
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1302.8566
Zero-point vibrational energy (Hartree): 0.134122
Internal energy at 0 K (Hartree): -458.982628
Internal energy at 298.15 K (Hartree): -458.973004
Enthalpy at 298.15 K (Hartree): -458.97206
Free energy at 298.15 K (Hartree): -459.017724
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1698.0864171751
Atomization energy at 298.15 K (kcal/mol): -1707.156432261
Atomization enthalpy at 298.15 K (kcal/mol): -1716.639348269
Atomization free energy at 298.15 K (kcal/mol): -1583.71348929