Molecule SMILES: CC(=O)C1COC1=O
Rotational constants A, B, C (GHz): 3.2861, 1.82748, 1.31834
Dipole moment mu (Debye): 3.1469
Isotropic polarizability alpha (Bohr^3): 58.3
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 902.9264
Zero-point vibrational energy (Hartree): 0.105766
Internal energy at 0 K (Hartree): -419.721632
Internal energy at 298.15 K (Hartree): -419.713951
Enthalpy at 298.15 K (Hartree): -419.713007
Free energy at 298.15 K (Hartree): -419.754372
Heat capacity at 298.15 K (cal/mol K): 26.695
Atomization energy at 0 K (kcal/mol): -1438.4997490731
Atomization energy at 298.15 K (kcal/mol): -1446.1227284051
Atomization enthalpy at 298.15 K (kcal/mol): -1453.827283907
Atomization free energy at 298.15 K (kcal/mol): -1345.1464901611