Molecule SMILES: CC1OC2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.64727, 1.56628, 1.3124
Dipole moment mu (Debye): 2.866
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1021.4474
Zero-point vibrational energy (Hartree): 0.135031
Internal energy at 0 K (Hartree): -458.942626
Internal energy at 298.15 K (Hartree): -458.93456
Enthalpy at 298.15 K (Hartree): -458.933616
Free energy at 298.15 K (Hartree): -458.974915
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1672.9848021571
Atomization energy at 298.15 K (kcal/mol): -1683.032476265
Atomization enthalpy at 298.15 K (kcal/mol): -1692.515392273
Atomization free energy at 298.15 K (kcal/mol): -1556.8504565091