Molecule SMILES: Cc1cc(co1)CCO
Rotational constants A, B, C (GHz): 4.86192, 0.74413, 0.67884
Dipole moment mu (Debye): 1.5826
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1662.0134
Zero-point vibrational energy (Hartree): 0.158558
Internal energy at 0 K (Hartree): -423.058978
Internal energy at 298.15 K (Hartree): -423.049493
Enthalpy at 298.15 K (Hartree): -423.048549
Free energy at 298.15 K (Hartree): -423.094215
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1882.3299621741
Atomization energy at 298.15 K (kcal/mol): -1893.2649340081
Atomization enthalpy at 298.15 K (kcal/mol): -1903.933842026
Atomization free energy at 298.15 K (kcal/mol): -1754.9305749581