Molecule SMILES: C#CCCCC(=O)C=O
Rotational constants A, B, C (GHz): 4.91828, 0.59857, 0.53887
Dipole moment mu (Debye): 0.6535
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0983
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1923.9613
Zero-point vibrational energy (Hartree): 0.131408
Internal energy at 0 K (Hartree): -421.813896
Internal energy at 298.15 K (Hartree): -421.803703
Enthalpy at 298.15 K (Hartree): -421.802759
Free energy at 298.15 K (Hartree): -421.851157
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1728.8814213501
Atomization energy at 298.15 K (kcal/mol): -1737.595011324
Atomization enthalpy at 298.15 K (kcal/mol): -1747.077927332
Atomization free energy at 298.15 K (kcal/mol): -1616.123074122