Molecule SMILES: CC1(CO1)C(O)CC=O
Rotational constants A, B, C (GHz): 3.33707, 0.93422, 0.79856
Dipole moment mu (Debye): 3.2385
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1428.0636
Zero-point vibrational energy (Hartree): 0.156016
Internal energy at 0 K (Hartree): -460.150698
Internal energy at 298.15 K (Hartree): -460.140943
Enthalpy at 298.15 K (Hartree): -460.139999
Free energy at 298.15 K (Hartree): -460.186143
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -1803.2092348911
Atomization energy at 298.15 K (kcal/mol): -1813.9741517861
Atomization enthalpy at 298.15 K (kcal/mol): -1824.643059804
Atomization free energy at 298.15 K (kcal/mol): -1675.6843458751