Molecule SMILES: COC(C)C(=O)C(C)=O
Rotational constants A, B, C (GHz): 2.16022, 1.35934, 0.94735
Dipole moment mu (Debye): 0.8074
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1299.3545
Zero-point vibrational energy (Hartree): 0.154211
Internal energy at 0 K (Hartree): -460.183561
Internal energy at 298.15 K (Hartree): -460.17259
Enthalpy at 298.15 K (Hartree): -460.171646
Free energy at 298.15 K (Hartree): -460.220675
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -1823.8310631581
Atomization energy at 298.15 K (kcal/mol): -1833.8329291091
Atomization enthalpy at 298.15 K (kcal/mol): -1844.5018371271
Atomization free energy at 298.15 K (kcal/mol): -1697.3534866631