Molecule SMILES: CCCCC(O)C#CC
Rotational constants A, B, C (GHz): 4.18819, 0.52571, 0.48266
Dipole moment mu (Debye): 1.8556
Isotropic polarizability alpha (Bohr^3): 92.56
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 2359.7068
Zero-point vibrational energy (Hartree): 0.202336
Internal energy at 0 K (Hartree): -388.274807
Internal energy at 298.15 K (Hartree): -388.262787
Enthalpy at 298.15 K (Hartree): -388.261843
Free energy at 298.15 K (Hartree): -388.314567
Heat capacity at 298.15 K (cal/mol K): 41.061
Atomization energy at 0 K (kcal/mol): -2153.7552150701
Atomization energy at 298.15 K (kcal/mol): -2166.6542900741
Atomization enthalpy at 298.15 K (kcal/mol): -2179.695182112
Atomization free energy at 298.15 K (kcal/mol): -2002.7081511891