Molecule SMILES: C#CCC1OCC1C#C
Rotational constants A, B, C (GHz): 2.90755, 1.08752, 0.84906
Dipole moment mu (Debye): 1.802
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1335.6167
Zero-point vibrational energy (Hartree): 0.133124
Internal energy at 0 K (Hartree): -384.598513
Internal energy at 298.15 K (Hartree): -384.589242
Enthalpy at 298.15 K (Hartree): -384.588298
Free energy at 298.15 K (Hartree): -384.633517
Heat capacity at 298.15 K (cal/mol K): 33.586
Atomization energy at 0 K (kcal/mol): -1730.4025031661
Atomization energy at 298.15 K (kcal/mol): -1739.6952839471
Atomization enthalpy at 298.15 K (kcal/mol): -1749.178199955
Atomization free energy at 298.15 K (kcal/mol): -1616.483891797