Molecule SMILES: CC(O)C(=O)COC=O
Rotational constants A, B, C (GHz): 4.13723, 0.78933, 0.70666
Dipole moment mu (Debye): 4.3685
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1555.1317
Zero-point vibrational energy (Hartree): 0.132122
Internal energy at 0 K (Hartree): -496.130352
Internal energy at 298.15 K (Hartree): -496.120395
Enthalpy at 298.15 K (Hartree): -496.119451
Free energy at 298.15 K (Hartree): -496.166603
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1654.1087039281
Atomization energy at 298.15 K (kcal/mol): -1662.969131008
Atomization enthalpy at 298.15 K (kcal/mol): -1672.452047016
Atomization free energy at 298.15 K (kcal/mol): -1540.2045252661