Molecule SMILES: CC#CCCC(O)C=O
Rotational constants A, B, C (GHz): 5.14736, 0.5281, 0.5012
Dipole moment mu (Debye): 2.2653
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 2166.7671
Zero-point vibrational energy (Hartree): 0.155579
Internal energy at 0 K (Hartree): -423.014934
Internal energy at 298.15 K (Hartree): -423.004134
Enthalpy at 298.15 K (Hartree): -423.00319
Free energy at 298.15 K (Hartree): -423.053154
Heat capacity at 298.15 K (cal/mol K): 36.59
Atomization energy at 0 K (kcal/mol): -1854.6919557781
Atomization energy at 298.15 K (kcal/mol): -1864.8017532771
Atomization enthalpy at 298.15 K (kcal/mol): -1875.4706612951
Atomization free energy at 298.15 K (kcal/mol): -1729.1644279091