Molecule SMILES: CCC#CC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.4901, 0.82815, 0.72451
Dipole moment mu (Debye): 0.6619
Isotropic polarizability alpha (Bohr^3): 94.24
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1716.2461
Zero-point vibrational energy (Hartree): 0.178314
Internal energy at 0 K (Hartree): -349.90402
Internal energy at 298.15 K (Hartree): -349.892672
Enthalpy at 298.15 K (Hartree): -349.891728
Free energy at 298.15 K (Hartree): -349.942337
Heat capacity at 298.15 K (cal/mol K): 40.606
Atomization energy at 0 K (kcal/mol): -2058.101508164
Atomization energy at 298.15 K (kcal/mol): -2069.6457912371
Atomization enthalpy at 298.15 K (kcal/mol): -2081.500691265
Atomization free energy at 298.15 K (kcal/mol): -1919.7759342401