Molecule SMILES: C#CC#CCCOC=O
Rotational constants A, B, C (GHz): 11.72035, 0.44084, 0.43662
Dipole moment mu (Debye): 3.1649
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 2318.2699
Zero-point vibrational energy (Hartree): 0.109517
Internal energy at 0 K (Hartree): -420.592371
Internal energy at 298.15 K (Hartree): -420.582716
Enthalpy at 298.15 K (Hartree): -420.581772
Free energy at 298.15 K (Hartree): -420.628585
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1590.2151100391
Atomization energy at 298.15 K (kcal/mol): -1597.489194367
Atomization enthalpy at 298.15 K (kcal/mol): -1605.786118365
Atomization free energy at 298.15 K (kcal/mol): -1490.17072266