Molecule SMILES: CC(=O)C1C2OC1C2O
Rotational constants A, B, C (GHz): 3.30244, 1.18417, 1.02857
Dipole moment mu (Debye): 2.9013
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1178.0517
Zero-point vibrational energy (Hartree): 0.133401
Internal energy at 0 K (Hartree): -458.899304
Internal energy at 298.15 K (Hartree): -458.890718
Enthalpy at 298.15 K (Hartree): -458.889773
Free energy at 298.15 K (Hartree): -458.933301
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1645.799857259
Atomization energy at 298.15 K (kcal/mol): -1655.521226687
Atomization enthalpy at 298.15 K (kcal/mol): -1665.003515186
Atomization free energy at 298.15 K (kcal/mol): -1530.737296983