Molecule SMILES: CC(CCC#C)CC#C
Rotational constants A, B, C (GHz): 5.4877, 0.58776, 0.55335
Dipole moment mu (Debye): 0.195
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1971.9084
Zero-point vibrational energy (Hartree): 0.178613
Internal energy at 0 K (Hartree): -349.896387
Internal energy at 298.15 K (Hartree): -349.885482
Enthalpy at 298.15 K (Hartree): -349.884538
Free energy at 298.15 K (Hartree): -349.932954
Heat capacity at 298.15 K (cal/mol K): 39.563
Atomization energy at 0 K (kcal/mol): -2053.311731967
Atomization energy at 298.15 K (kcal/mol): -2065.1340015271
Atomization enthalpy at 298.15 K (kcal/mol): -2076.988901555
Atomization free energy at 298.15 K (kcal/mol): -1913.8880172931