Molecule SMILES: COCC1CC(O)C1O
Rotational constants A, B, C (GHz): 3.66491, 0.82756, 0.75331
Dipole moment mu (Debye): 1.5501
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1569.0351
Zero-point vibrational energy (Hartree): 0.180821
Internal energy at 0 K (Hartree): -461.331298
Internal energy at 298.15 K (Hartree): -461.321113
Enthalpy at 298.15 K (Hartree): -461.320168
Free energy at 298.15 K (Hartree): -461.367137
Heat capacity at 298.15 K (cal/mol K): 36.537
Atomization energy at 0 K (kcal/mol): -1916.1947403771
Atomization energy at 298.15 K (kcal/mol): -1928.4669338901
Atomization enthalpy at 298.15 K (kcal/mol): -1940.321206409
Atomization free energy at 298.15 K (kcal/mol): -1775.546128135