Molecule SMILES: CCC(OC=O)C(C)=O
Rotational constants A, B, C (GHz): 1.76624, 1.38565, 0.82123
Dipole moment mu (Debye): 5.9582
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1405.7604
Zero-point vibrational energy (Hartree): 0.155249
Internal energy at 0 K (Hartree): -460.208192
Internal energy at 298.15 K (Hartree): -460.19778
Enthalpy at 298.15 K (Hartree): -460.196836
Free energy at 298.15 K (Hartree): -460.244415
Heat capacity at 298.15 K (cal/mol K): 35.987
Atomization energy at 0 K (kcal/mol): -1839.2872373371
Atomization energy at 298.15 K (kcal/mol): -1849.639880819
Atomization enthalpy at 298.15 K (kcal/mol): -1860.308788837
Atomization free energy at 298.15 K (kcal/mol): -1712.2505503231