Molecule SMILES: CC(OC(C)=O)C1CC1
Rotational constants A, B, C (GHz): 2.93127, 0.95335, 0.84228
Dipole moment mu (Debye): 1.9797
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1480.2899
Zero-point vibrational energy (Hartree): 0.179924
Internal energy at 0 K (Hartree): -424.261379
Internal energy at 298.15 K (Hartree): -424.251017
Enthalpy at 298.15 K (Hartree): -424.250073
Free energy at 298.15 K (Hartree): -424.298172
Heat capacity at 298.15 K (cal/mol K): 36.646
Atomization energy at 0 K (kcal/mol): -2008.995791369
Atomization energy at 298.15 K (kcal/mol): -2021.1575432981
Atomization enthalpy at 298.15 K (kcal/mol): -2033.012443326
Atomization free energy at 298.15 K (kcal/mol): -1869.2018463851