Molecule SMILES: C#CCCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.39697, 0.85096, 0.66203
Dipole moment mu (Debye): 2.4838
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1622.523
Zero-point vibrational energy (Hartree): 0.13115
Internal energy at 0 K (Hartree): -421.803989
Internal energy at 298.15 K (Hartree): -421.793716
Enthalpy at 298.15 K (Hartree): -421.792771
Free energy at 298.15 K (Hartree): -421.841271
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -1722.6646896871
Atomization energy at 298.15 K (kcal/mol): -1731.3280789411
Atomization enthalpy at 298.15 K (kcal/mol): -1740.81036744
Atomization free energy at 298.15 K (kcal/mol): -1609.9195201481