Molecule SMILES: CC1CC(CO)(CO)O1
Rotational constants A, B, C (GHz): 2.7698, 1.1099, 0.96069
Dipole moment mu (Debye): 2.2978
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1323.4819
Zero-point vibrational energy (Hartree): 0.181192
Internal energy at 0 K (Hartree): -461.3442
Internal energy at 298.15 K (Hartree): -461.334351
Enthalpy at 298.15 K (Hartree): -461.333407
Free energy at 298.15 K (Hartree): -461.3794
Heat capacity at 298.15 K (cal/mol K): 36.553
Atomization energy at 0 K (kcal/mol): -1924.2908614951
Atomization energy at 298.15 K (kcal/mol): -1936.7738980321
Atomization enthalpy at 298.15 K (kcal/mol): -1948.6287980601
Atomization free energy at 298.15 K (kcal/mol): -1783.241271002