Molecule SMILES: CC(=O)CC(=O)COC
Rotational constants A, B, C (GHz): 3.10064, 0.83338, 0.7387
Dipole moment mu (Debye): 2.0184
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1599.7546
Zero-point vibrational energy (Hartree): 0.154571
Internal energy at 0 K (Hartree): -460.184357
Internal energy at 298.15 K (Hartree): -460.173657
Enthalpy at 298.15 K (Hartree): -460.172713
Free energy at 298.15 K (Hartree): -460.222079
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1824.3305603221
Atomization energy at 298.15 K (kcal/mol): -1834.502481212
Atomization enthalpy at 298.15 K (kcal/mol): -1845.17138923
Atomization free energy at 298.15 K (kcal/mol): -1698.2345092991