Molecule SMILES: CC#CCC(C)(C)C#C
Rotational constants A, B, C (GHz): 3.81228, 0.75178, 0.73302
Dipole moment mu (Debye): 0.9158
Isotropic polarizability alpha (Bohr^3): 94.16
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1668.45
Zero-point vibrational energy (Hartree): 0.177889
Internal energy at 0 K (Hartree): -349.909348
Internal energy at 298.15 K (Hartree): -349.897893
Enthalpy at 298.15 K (Hartree): -349.896949
Free energy at 298.15 K (Hartree): -349.947759
Heat capacity at 298.15 K (cal/mol K): 40.723
Atomization energy at 0 K (kcal/mol): -2061.4448761161
Atomization energy at 298.15 K (kcal/mol): -2072.9220157261
Atomization enthalpy at 298.15 K (kcal/mol): -2084.776915754
Atomization free energy at 298.15 K (kcal/mol): -1923.1782880381