Molecule SMILES: OC(CCCC=O)C#C
Rotational constants A, B, C (GHz): 5.24919, 0.53749, 0.5038
Dipole moment mu (Debye): 3.2324
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2081.2606
Zero-point vibrational energy (Hartree): 0.155062
Internal energy at 0 K (Hartree): -422.996801
Internal energy at 298.15 K (Hartree): -422.986106
Enthalpy at 298.15 K (Hartree): -422.985162
Free energy at 298.15 K (Hartree): -423.034031
Heat capacity at 298.15 K (cal/mol K): 37.04
Atomization energy at 0 K (kcal/mol): -1843.3133350811
Atomization energy at 298.15 K (kcal/mol): -1853.4890210251
Atomization enthalpy at 298.15 K (kcal/mol): -1864.157929043
Atomization free energy at 298.15 K (kcal/mol): -1717.1645733021