Molecule SMILES: CC#CCCC1CCO1
Rotational constants A, B, C (GHz): 5.9977, 0.54068, 0.52785
Dipole moment mu (Debye): 1.7203
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 2151.4073
Zero-point vibrational energy (Hartree): 0.180951
Internal energy at 0 K (Hartree): -387.053114
Internal energy at 298.15 K (Hartree): -387.042673
Enthalpy at 298.15 K (Hartree): -387.041729
Free energy at 298.15 K (Hartree): -387.091464
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -2014.9834822471
Atomization energy at 298.15 K (kcal/mol): -2027.0962884741
Atomization enthalpy at 298.15 K (kcal/mol): -2038.951188502
Atomization free energy at 298.15 K (kcal/mol): -1876.422592448