Molecule SMILES: CC1COC(CO)C1O
Rotational constants A, B, C (GHz): 3.26784, 1.10682, 0.92269
Dipole moment mu (Debye): 2.2795
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1316.9844
Zero-point vibrational energy (Hartree): 0.18227
Internal energy at 0 K (Hartree): -461.361946
Internal energy at 298.15 K (Hartree): -461.352271
Enthalpy at 298.15 K (Hartree): -461.351327
Free energy at 298.15 K (Hartree): -461.396601
Heat capacity at 298.15 K (cal/mol K): 35.846
Atomization energy at 0 K (kcal/mol): -1935.4266362091
Atomization energy at 298.15 K (kcal/mol): -1948.0188593121
Atomization enthalpy at 298.15 K (kcal/mol): -1959.87375934
Atomization free energy at 298.15 K (kcal/mol): -1794.035053311