Molecule SMILES: COC(C)C(O)CCO
Rotational constants A, B, C (GHz): 2.72731, 0.79103, 0.69793
Dipole moment mu (Debye): 1.2401
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1724.4619
Zero-point vibrational energy (Hartree): 0.202463
Internal energy at 0 K (Hartree): -462.548674
Internal energy at 298.15 K (Hartree): -462.537039
Enthalpy at 298.15 K (Hartree): -462.536095
Free energy at 298.15 K (Hartree): -462.586197
Heat capacity at 298.15 K (cal/mol K): 40.903
Atomization energy at 0 K (kcal/mol): -2052.2575168471
Atomization energy at 298.15 K (kcal/mol): -2065.396927798
Atomization enthalpy at 298.15 K (kcal/mol): -2078.437819836
Atomization free energy at 298.15 K (kcal/mol): -1899.294667989