Molecule SMILES: CC(C)(O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.89715, 1.10581, 1.03322
Dipole moment mu (Debye): 3.5578
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1264.1005
Zero-point vibrational energy (Hartree): 0.155022
Internal energy at 0 K (Hartree): -460.15327
Internal energy at 298.15 K (Hartree): -460.143067
Enthalpy at 298.15 K (Hartree): -460.142123
Free energy at 298.15 K (Hartree): -460.189316
Heat capacity at 298.15 K (cal/mol K): 36.61
Atomization energy at 0 K (kcal/mol): -1804.8231880391
Atomization energy at 298.15 K (kcal/mol): -1815.306980902
Atomization enthalpy at 298.15 K (kcal/mol): -1825.97588892
Atomization free energy at 298.15 K (kcal/mol): -1677.675431932