Molecule SMILES: CCCC(C=O)C#CC
Rotational constants A, B, C (GHz): 2.2208, 0.77887, 0.60069
Dipole moment mu (Debye): 2.7939
Isotropic polarizability alpha (Bohr^3): 90.01
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1910.9022
Zero-point vibrational energy (Hartree): 0.178547
Internal energy at 0 K (Hartree): -387.08523
Internal energy at 298.15 K (Hartree): -387.073669
Enthalpy at 298.15 K (Hartree): -387.072725
Free energy at 298.15 K (Hartree): -387.124923
Heat capacity at 298.15 K (cal/mol K): 38.607
Atomization energy at 0 K (kcal/mol): -2035.1365612911
Atomization energy at 298.15 K (kcal/mol): -2046.5465574381
Atomization enthalpy at 298.15 K (kcal/mol): -2058.401457466
Atomization free energy at 298.15 K (kcal/mol): -1897.4184160791