Molecule SMILES: COCC(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.39657, 0.9362, 0.85569
Dipole moment mu (Debye): 3.0897
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1419.1303
Zero-point vibrational energy (Hartree): 0.156887
Internal energy at 0 K (Hartree): -460.13709
Internal energy at 298.15 K (Hartree): -460.127363
Enthalpy at 298.15 K (Hartree): -460.126418
Free energy at 298.15 K (Hartree): -460.173719
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -1794.6700924191
Atomization energy at 298.15 K (kcal/mol): -1805.452579566
Atomization enthalpy at 298.15 K (kcal/mol): -1816.120860075
Atomization free energy at 298.15 K (kcal/mol): -1667.888174059