Molecule SMILES: COCC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.16505, 1.12298, 0.91215
Dipole moment mu (Debye): 3.4739
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1296.0189
Zero-point vibrational energy (Hartree): 0.133174
Internal energy at 0 K (Hartree): -458.919088
Internal energy at 298.15 K (Hartree): -458.910205
Enthalpy at 298.15 K (Hartree): -458.909261
Free energy at 298.15 K (Hartree): -458.953579
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1658.2144953151
Atomization energy at 298.15 K (kcal/mol): -1667.7494945701
Atomization enthalpy at 298.15 K (kcal/mol): -1677.2324105781
Atomization free energy at 298.15 K (kcal/mol): -1543.461924485