Molecule SMILES: c1cc(oc1)CCO
Rotational constants A, B, C (GHz): 6.66146, 1.0682, 0.97649
Dipole moment mu (Debye): 1.2833
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1168.0363
Zero-point vibrational energy (Hartree): 0.131044
Internal energy at 0 K (Hartree): -383.764511
Internal energy at 298.15 K (Hartree): -383.756765
Enthalpy at 298.15 K (Hartree): -383.755821
Free energy at 298.15 K (Hartree): -383.797441
Heat capacity at 298.15 K (cal/mol K): 27.787
Atomization energy at 0 K (kcal/mol): -1601.7399403331
Atomization energy at 298.15 K (kcal/mol): -1611.099864577
Atomization enthalpy at 298.15 K (kcal/mol): -1619.990412089
Atomization free energy at 298.15 K (kcal/mol): -1495.390970031