Molecule SMILES: COc1[nH]c(c(n1)O)O
Rotational constants A, B, C (GHz): 3.40027, 1.16493, 0.87244
Dipole moment mu (Debye): 0.8843
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.1646
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1252.9365
Zero-point vibrational energy (Hartree): 0.111322
Internal energy at 0 K (Hartree): -491.103816
Internal energy at 298.15 K (Hartree): -491.094196
Enthalpy at 298.15 K (Hartree): -491.093251
Free energy at 298.15 K (Hartree): -491.138689
Heat capacity at 298.15 K (cal/mol K): 33.014
Atomization energy at 0 K (kcal/mol): -1476.9246351791
Atomization energy at 298.15 K (kcal/mol): -1484.218799795
Atomization enthalpy at 298.15 K (kcal/mol): -1492.515096284
Atomization free energy at 298.15 K (kcal/mol): -1375.166520721