Molecule SMILES: CCC#CCC1OC1C
Rotational constants A, B, C (GHz): 5.79417, 0.5324, 0.51254
Dipole moment mu (Debye): 1.6636
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 2233.4659
Zero-point vibrational energy (Hartree): 0.17992
Internal energy at 0 K (Hartree): -387.05302
Internal energy at 298.15 K (Hartree): -387.04233
Enthalpy at 298.15 K (Hartree): -387.041386
Free energy at 298.15 K (Hartree): -387.090587
Heat capacity at 298.15 K (cal/mol K): 37.281
Atomization energy at 0 K (kcal/mol): -2014.9244964011
Atomization energy at 298.15 K (kcal/mol): -2026.8810528871
Atomization enthalpy at 298.15 K (kcal/mol): -2038.735952915
Atomization free energy at 298.15 K (kcal/mol): -1875.8722670551