Molecule SMILES: CC1OC(=O)C1C(C)=O
Rotational constants A, B, C (GHz): 2.08418, 1.6921, 1.0253
Dipole moment mu (Debye): 2.5649
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1152.8533
Zero-point vibrational energy (Hartree): 0.133497
Internal energy at 0 K (Hartree): -459.015733
Internal energy at 298.15 K (Hartree): -459.00661
Enthalpy at 298.15 K (Hartree): -459.005666
Free energy at 298.15 K (Hartree): -459.050295
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1718.8601026201
Atomization energy at 298.15 K (kcal/mol): -1728.244499715
Atomization enthalpy at 298.15 K (kcal/mol): -1737.727415723
Atomization free energy at 298.15 K (kcal/mol): -1604.152084929