Molecule SMILES: CC1OC1C(=O)C(C)=O
Rotational constants A, B, C (GHz): 3.16216, 1.0356, 0.93287
Dipole moment mu (Debye): 1.6753
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1316.5791
Zero-point vibrational energy (Hartree): 0.131866
Internal energy at 0 K (Hartree): -458.973034
Internal energy at 298.15 K (Hartree): -458.963291
Enthalpy at 298.15 K (Hartree): -458.962347
Free energy at 298.15 K (Hartree): -459.008851
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1692.0660958291
Atomization energy at 298.15 K (kcal/mol): -1701.061437344
Atomization enthalpy at 298.15 K (kcal/mol): -1710.544353352
Atomization free energy at 298.15 K (kcal/mol): -1578.145601933