Molecule SMILES: Cc1cc(c(o1)OC)O
Rotational constants A, B, C (GHz): 2.39577, 1.40242, 0.9245
Dipole moment mu (Debye): 1.5645
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1260.1642
Zero-point vibrational energy (Hartree): 0.134129
Internal energy at 0 K (Hartree): -458.979969
Internal energy at 298.15 K (Hartree): -458.97065
Enthalpy at 298.15 K (Hartree): -458.969706
Free energy at 298.15 K (Hartree): -459.014321
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1696.4178707441
Atomization energy at 298.15 K (kcal/mol): -1705.679276075
Atomization enthalpy at 298.15 K (kcal/mol): -1715.162192083
Atomization free energy at 298.15 K (kcal/mol): -1581.578076163