Molecule SMILES: CC(C)C1OC(=O)C1O
Rotational constants A, B, C (GHz): 2.71136, 1.24367, 0.94425
Dipole moment mu (Debye): 2.8382
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1267.8733
Zero-point vibrational energy (Hartree): 0.157115
Internal energy at 0 K (Hartree): -460.191694
Internal energy at 298.15 K (Hartree): -460.181918
Enthalpy at 298.15 K (Hartree): -460.180974
Free energy at 298.15 K (Hartree): -460.22655
Heat capacity at 298.15 K (cal/mol K): 35.037
Atomization energy at 0 K (kcal/mol): -1828.9345938551
Atomization energy at 298.15 K (kcal/mol): -1839.686333061
Atomization enthalpy at 298.15 K (kcal/mol): -1850.355241079
Atomization free energy at 298.15 K (kcal/mol): -1701.040102038