Molecule SMILES: COCC(=O)C(C)OC
Rotational constants A, B, C (GHz): 2.65559, 0.8994, 0.70244
Dipole moment mu (Debye): 3.5521
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1658.7584
Zero-point vibrational energy (Hartree): 0.177713
Internal energy at 0 K (Hartree): -461.351941
Internal energy at 298.15 K (Hartree): -461.340656
Enthalpy at 298.15 K (Hartree): -461.339711
Free energy at 298.15 K (Hartree): -461.389789
Heat capacity at 298.15 K (cal/mol K): 38.317
Atomization energy at 0 K (kcal/mol): -1929.1484086641
Atomization energy at 298.15 K (kcal/mol): -1940.730342277
Atomization enthalpy at 298.15 K (kcal/mol): -1952.584614796
Atomization free energy at 298.15 K (kcal/mol): -1789.760462003