Molecule SMILES: CC(=O)CCCCC=O
Rotational constants A, B, C (GHz): 6.60227, 0.45505, 0.4361
Dipole moment mu (Debye): 3.5023
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 2427.0421
Zero-point vibrational energy (Hartree): 0.178141
Internal energy at 0 K (Hartree): -424.265536
Internal energy at 298.15 K (Hartree): -424.254323
Enthalpy at 298.15 K (Hartree): -424.253379
Free energy at 298.15 K (Hartree): -424.30482
Heat capacity at 298.15 K (cal/mol K): 37.397
Atomization energy at 0 K (kcal/mol): -2011.6043462821
Atomization energy at 298.15 K (kcal/mol): -2023.232088052
Atomization enthalpy at 298.15 K (kcal/mol): -2035.08698808
Atomization free energy at 298.15 K (kcal/mol): -1873.373526217