Molecule SMILES: COCC1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.5828, 1.07018, 0.84223
Dipole moment mu (Debye): 3.4607
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1408.8105
Zero-point vibrational energy (Hartree): 0.156196
Internal energy at 0 K (Hartree): -460.147793
Internal energy at 298.15 K (Hartree): -460.137868
Enthalpy at 298.15 K (Hartree): -460.136923
Free energy at 298.15 K (Hartree): -460.183849
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1801.3863212461
Atomization energy at 298.15 K (kcal/mol): -1812.0445616111
Atomization enthalpy at 298.15 K (kcal/mol): -1822.7128421201
Atomization free energy at 298.15 K (kcal/mol): -1674.2448402291