Molecule SMILES: CC12OC1(CO)CC2=O
Rotational constants A, B, C (GHz): 2.93222, 1.24487, 1.00214
Dipole moment mu (Debye): 2.2322
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1190.432
Zero-point vibrational energy (Hartree): 0.133027
Internal energy at 0 K (Hartree): -458.94171
Internal energy at 298.15 K (Hartree): -458.932586
Enthalpy at 298.15 K (Hartree): -458.931642
Free energy at 298.15 K (Hartree): -458.975915
Heat capacity at 298.15 K (cal/mol K): 33.076
Atomization energy at 0 K (kcal/mol): -1672.4100039131
Atomization energy at 298.15 K (kcal/mol): -1681.793773499
Atomization enthalpy at 298.15 K (kcal/mol): -1691.276689507
Atomization free energy at 298.15 K (kcal/mol): -1557.4779655091