Molecule SMILES: COc1c(cco1)O
Rotational constants A, B, C (GHz): 3.23944, 2.00984, 1.30694
Dipole moment mu (Debye): 1.6221
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 898.1374
Zero-point vibrational energy (Hartree): 0.106648
Internal energy at 0 K (Hartree): -419.681377
Internal energy at 298.15 K (Hartree): -419.673802
Enthalpy at 298.15 K (Hartree): -419.672858
Free energy at 298.15 K (Hartree): -419.713532
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1413.2393742781
Atomization energy at 298.15 K (kcal/mol): -1420.9288695641
Atomization enthalpy at 298.15 K (kcal/mol): -1428.6334250661
Atomization free energy at 298.15 K (kcal/mol): -1319.519022601