Molecule SMILES: CCC(C)(C#C)C#C
Rotational constants A, B, C (GHz): 2.04766, 1.85695, 1.54942
Dipole moment mu (Debye): 0.5812
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 997.9591
Zero-point vibrational energy (Hartree): 0.149655
Internal energy at 0 K (Hartree): -310.604907
Internal energy at 298.15 K (Hartree): -310.595273
Enthalpy at 298.15 K (Hartree): -310.594328
Free energy at 298.15 K (Hartree): -310.638433
Heat capacity at 298.15 K (cal/mol K): 35.751
Atomization energy at 0 K (kcal/mol): -1774.5960795091
Atomization energy at 298.15 K (kcal/mol): -1784.5496272671
Atomization enthalpy at 298.15 K (kcal/mol): -1794.62553928
Atomization free energy at 298.15 K (kcal/mol): -1655.7621901431