Molecule SMILES: COC(C)CC(=O)C=O
Rotational constants A, B, C (GHz): 2.24848, 1.02397, 0.98205
Dipole moment mu (Debye): 2.2258
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1368.871
Zero-point vibrational energy (Hartree): 0.154803
Internal energy at 0 K (Hartree): -460.173476
Internal energy at 298.15 K (Hartree): -460.162798
Enthalpy at 298.15 K (Hartree): -460.161854
Free energy at 298.15 K (Hartree): -460.211001
Heat capacity at 298.15 K (cal/mol K): 36.099
Atomization energy at 0 K (kcal/mol): -1817.5026348931
Atomization energy at 298.15 K (kcal/mol): -1827.688360981
Atomization enthalpy at 298.15 K (kcal/mol): -1838.357268999
Atomization free energy at 298.15 K (kcal/mol): -1691.2829645971