Molecule SMILES: CC(O)C1(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.40089, 1.2188, 1.12584
Dipole moment mu (Debye): 2.1045
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1275.8825
Zero-point vibrational energy (Hartree): 0.202254
Internal energy at 0 K (Hartree): -425.420078
Internal energy at 298.15 K (Hartree): -425.409182
Enthalpy at 298.15 K (Hartree): -425.408237
Free energy at 298.15 K (Hartree): -425.455201
Heat capacity at 298.15 K (cal/mol K): 41.439
Atomization energy at 0 K (kcal/mol): -2108.238222246
Atomization energy at 298.15 K (kcal/mol): -2121.841989857
Atomization enthalpy at 298.15 K (kcal/mol): -2134.882254386
Atomization free energy at 298.15 K (kcal/mol): -1954.02537546