Molecule SMILES: COc1c(c([nH]n1)O)O
Rotational constants A, B, C (GHz): 3.31416, 1.26039, 0.91849
Dipole moment mu (Debye): 0.5801
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1198.4629
Zero-point vibrational energy (Hartree): 0.111334
Internal energy at 0 K (Hartree): -491.079244
Internal energy at 298.15 K (Hartree): -491.069553
Enthalpy at 298.15 K (Hartree): -491.068609
Free energy at 298.15 K (Hartree): -491.114361
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1461.505484031
Atomization energy at 298.15 K (kcal/mol): -1468.755095508
Atomization enthalpy at 298.15 K (kcal/mol): -1477.052019506
Atomization free energy at 298.15 K (kcal/mol): -1359.900481769