Molecule SMILES: COc1c(c(c[nH]1)O)O
Rotational constants A, B, C (GHz): 2.97007, 1.33287, 0.95809
Dipole moment mu (Debye): 2.0868
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1180.653
Zero-point vibrational energy (Hartree): 0.122969
Internal energy at 0 K (Hartree): -475.024824
Internal energy at 298.15 K (Hartree): -475.015412
Enthalpy at 298.15 K (Hartree): -475.014468
Free energy at 298.15 K (Hartree): -475.059009
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1575.9606155951
Atomization energy at 298.15 K (kcal/mol): -1584.274482336
Atomization enthalpy at 298.15 K (kcal/mol): -1593.164402339
Atomization free energy at 298.15 K (kcal/mol): -1467.393400978