Molecule SMILES: CC(O)C1OC(=O)C1C
Rotational constants A, B, C (GHz): 2.70764, 1.21898, 0.9217
Dipole moment mu (Debye): 3.8681
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1279.7826
Zero-point vibrational energy (Hartree): 0.157219
Internal energy at 0 K (Hartree): -460.195542
Internal energy at 298.15 K (Hartree): -460.185827
Enthalpy at 298.15 K (Hartree): -460.184883
Free energy at 298.15 K (Hartree): -460.23029
Heat capacity at 298.15 K (cal/mol K): 35.053
Atomization energy at 0 K (kcal/mol): -1831.3492484871
Atomization energy at 298.15 K (kcal/mol): -1842.139265742
Atomization enthalpy at 298.15 K (kcal/mol): -1852.80817376
Atomization free energy at 298.15 K (kcal/mol): -1703.386985698