Molecule SMILES: COc1cc(c[nH]1)CO
Rotational constants A, B, C (GHz): 4.76945, 0.85889, 0.74266
Dipole moment mu (Debye): 2.7618
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1498.2059
Zero-point vibrational energy (Hartree): 0.147788
Internal energy at 0 K (Hartree): -439.101967
Internal energy at 298.15 K (Hartree): -439.092737
Enthalpy at 298.15 K (Hartree): -439.091793
Free energy at 298.15 K (Hartree): -439.136389
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1760.7017752311
Atomization energy at 298.15 K (kcal/mol): -1770.907581607
Atomization enthalpy at 298.15 K (kcal/mol): -1780.98349362
Atomization free energy at 298.15 K (kcal/mol): -1639.1683421471