Molecule SMILES: C#CCCCOCC#C
Rotational constants A, B, C (GHz): 8.10936, 0.4627, 0.44253
Dipole moment mu (Debye): 1.457
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 2359.4206
Zero-point vibrational energy (Hartree): 0.154875
Internal energy at 0 K (Hartree): -385.807
Internal energy at 298.15 K (Hartree): -385.79629
Enthalpy at 298.15 K (Hartree): -385.795345
Free energy at 298.15 K (Hartree): -385.844072
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -1860.8873521351
Atomization energy at 298.15 K (kcal/mol): -1871.0542529531
Atomization enthalpy at 298.15 K (kcal/mol): -1881.722533462
Atomization free energy at 298.15 K (kcal/mol): -1734.895467606