Molecule SMILES: CC(C)C#CCC#C
Rotational constants A, B, C (GHz): 5.19886, 0.74816, 0.7305
Dipole moment mu (Debye): 0.7
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1616.3096
Zero-point vibrational energy (Hartree): 0.150539
Internal energy at 0 K (Hartree): -310.613675
Internal energy at 298.15 K (Hartree): -310.603803
Enthalpy at 298.15 K (Hartree): -310.602859
Free energy at 298.15 K (Hartree): -310.650603
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -1780.098078421
Atomization energy at 298.15 K (kcal/mol): -1789.9022790371
Atomization enthalpy at 298.15 K (kcal/mol): -1799.978818559
Atomization free energy at 298.15 K (kcal/mol): -1663.398974673