Molecule SMILES: CC#CCCC(=O)C=O
Rotational constants A, B, C (GHz): 3.87271, 0.59807, 0.52302
Dipole moment mu (Debye): 1.1821
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0976
HOMO-LUMO gap (Hartree): 0.1477
Electronic spatial extent r2 (Bohr^2): 2028.6015
Zero-point vibrational energy (Hartree): 0.131434
Internal energy at 0 K (Hartree): -421.825244
Internal energy at 298.15 K (Hartree): -421.814592
Enthalpy at 298.15 K (Hartree): -421.813648
Free energy at 298.15 K (Hartree): -421.864248
Heat capacity at 298.15 K (cal/mol K): 34.747
Atomization energy at 0 K (kcal/mol): -1736.0023934821
Atomization energy at 298.15 K (kcal/mol): -1744.4279568251
Atomization enthalpy at 298.15 K (kcal/mol): -1753.910872833
Atomization free energy at 298.15 K (kcal/mol): -1624.337794441