Molecule SMILES: CC(=O)COC=O
Rotational constants A, B, C (GHz): 7.36362, 1.47822, 1.29161
Dipole moment mu (Debye): 5.8203
Isotropic polarizability alpha (Bohr^3): 52.25
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 886.6728
Zero-point vibrational energy (Hartree): 0.098738
Internal energy at 0 K (Hartree): -381.62704
Internal energy at 298.15 K (Hartree): -381.619308
Enthalpy at 298.15 K (Hartree): -381.618363
Free energy at 298.15 K (Hartree): -381.659649
Heat capacity at 298.15 K (cal/mol K): 25.539
Atomization energy at 0 K (kcal/mol): -1282.9904686931
Atomization energy at 298.15 K (kcal/mol): -1289.692264813
Atomization enthalpy at 298.15 K (kcal/mol): -1296.80382431
Atomization free energy at 298.15 K (kcal/mol): -1198.682124507