Molecule SMILES: CCCCC1OC1C#C
Rotational constants A, B, C (GHz): 3.54902, 0.67137, 0.60519
Dipole moment mu (Debye): 1.6912
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1897.111
Zero-point vibrational energy (Hartree): 0.179592
Internal energy at 0 K (Hartree): -387.042573
Internal energy at 298.15 K (Hartree): -387.032228
Enthalpy at 298.15 K (Hartree): -387.031284
Free energy at 298.15 K (Hartree): -387.079025
Heat capacity at 298.15 K (cal/mol K): 37.15
Atomization energy at 0 K (kcal/mol): -2008.3689098781
Atomization energy at 298.15 K (kcal/mol): -2020.541956969
Atomization enthalpy at 298.15 K (kcal/mol): -2032.396856997
Atomization free energy at 298.15 K (kcal/mol): -1868.6170079971