Molecule SMILES: CCC(=O)CCCC=O
Rotational constants A, B, C (GHz): 6.74573, 0.49313, 0.47147
Dipole moment mu (Debye): 3.8144
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 2293.7967
Zero-point vibrational energy (Hartree): 0.17829
Internal energy at 0 K (Hartree): -424.265887
Internal energy at 298.15 K (Hartree): -424.254718
Enthalpy at 298.15 K (Hartree): -424.253774
Free energy at 298.15 K (Hartree): -424.304938
Heat capacity at 298.15 K (cal/mol K): 37.383
Atomization energy at 0 K (kcal/mol): -2011.8246019411
Atomization energy at 298.15 K (kcal/mol): -2023.4799541071
Atomization enthalpy at 298.15 K (kcal/mol): -2035.334854135
Atomization free energy at 298.15 K (kcal/mol): -1873.447572279