Molecule SMILES: CCCC(=O)COC=O
Rotational constants A, B, C (GHz): 5.91895, 0.60961, 0.56898
Dipole moment mu (Debye): 5.8378
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1932.9769
Zero-point vibrational energy (Hartree): 0.155654
Internal energy at 0 K (Hartree): -460.204859
Internal energy at 298.15 K (Hartree): -460.194467
Enthalpy at 298.15 K (Hartree): -460.193523
Free energy at 298.15 K (Hartree): -460.242
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -1837.1957498401
Atomization energy at 298.15 K (kcal/mol): -1847.560943502
Atomization enthalpy at 298.15 K (kcal/mol): -1858.2298515201
Atomization free energy at 298.15 K (kcal/mol): -1710.735116088