Molecule SMILES: CC(C1OC1C)C(C)=O
Rotational constants A, B, C (GHz): 2.57401, 1.10951, 0.92652
Dipole moment mu (Debye): 3.0411
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1364.611
Zero-point vibrational energy (Hartree): 0.178718
Internal energy at 0 K (Hartree): -424.236819
Internal energy at 298.15 K (Hartree): -424.226168
Enthalpy at 298.15 K (Hartree): -424.225224
Free energy at 298.15 K (Hartree): -424.273278
Heat capacity at 298.15 K (cal/mol K): 37.655
Atomization energy at 0 K (kcal/mol): -1993.5841703291
Atomization energy at 298.15 K (kcal/mol): -2005.564572157
Atomization enthalpy at 298.15 K (kcal/mol): -2017.419472185
Atomization free energy at 298.15 K (kcal/mol): -1853.580637339