Molecule SMILES: CC#CC(C)(C)CC#C
Rotational constants A, B, C (GHz): 3.4946, 0.77497, 0.74157
Dipole moment mu (Debye): 0.8091
Isotropic polarizability alpha (Bohr^3): 94.28
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1654.2574
Zero-point vibrational energy (Hartree): 0.17785
Internal energy at 0 K (Hartree): -349.909272
Internal energy at 298.15 K (Hartree): -349.897818
Enthalpy at 298.15 K (Hartree): -349.896874
Free energy at 298.15 K (Hartree): -349.947148
Heat capacity at 298.15 K (cal/mol K): 40.773
Atomization energy at 0 K (kcal/mol): -2061.397185432
Atomization energy at 298.15 K (kcal/mol): -2072.874952551
Atomization enthalpy at 298.15 K (kcal/mol): -2084.729852579
Atomization free energy at 298.15 K (kcal/mol): -1922.7948800391