Molecule SMILES: CC(C)C(=O)C1OC1C
Rotational constants A, B, C (GHz): 2.37769, 1.12685, 1.07346
Dipole moment mu (Debye): 1.7665
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1311.4289
Zero-point vibrational energy (Hartree): 0.179145
Internal energy at 0 K (Hartree): -424.233145
Internal energy at 298.15 K (Hartree): -424.222674
Enthalpy at 298.15 K (Hartree): -424.22173
Free energy at 298.15 K (Hartree): -424.26908
Heat capacity at 298.15 K (cal/mol K): 37.445
Atomization energy at 0 K (kcal/mol): -1991.278702263
Atomization energy at 298.15 K (kcal/mol): -2003.372055711
Atomization enthalpy at 298.15 K (kcal/mol): -2015.226955739
Atomization free energy at 298.15 K (kcal/mol): -1850.946354557