Molecule SMILES: CCC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 5.14521, 1.15665, 0.9611
Dipole moment mu (Debye): 1.1722
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1205.4429
Zero-point vibrational energy (Hartree): 0.127308
Internal energy at 0 K (Hartree): -420.923548
Internal energy at 298.15 K (Hartree): -420.914173
Enthalpy at 298.15 K (Hartree): -420.913229
Free energy at 298.15 K (Hartree): -420.958907
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1564.861236403
Atomization energy at 298.15 K (kcal/mol): -1573.198320977
Atomization enthalpy at 298.15 K (kcal/mol): -1582.088868489
Atomization free energy at 298.15 K (kcal/mol): -1459.78046179