Molecule SMILES: CC(=O)CCCC=O
Rotational constants A, B, C (GHz): 7.09363, 0.69171, 0.64982
Dipole moment mu (Debye): 3.8722
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1667.5008
Zero-point vibrational energy (Hartree): 0.14968
Internal energy at 0 K (Hartree): -384.976783
Internal energy at 298.15 K (Hartree): -384.966894
Enthalpy at 298.15 K (Hartree): -384.96595
Free energy at 298.15 K (Hartree): -385.013901
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1734.5999108671
Atomization energy at 298.15 K (kcal/mol): -1744.392188812
Atomization enthalpy at 298.15 K (kcal/mol): -1754.468728334
Atomization free energy at 298.15 K (kcal/mol): -1617.507986485