Molecule SMILES: CCCC(C#C)C#C
Rotational constants A, B, C (GHz): 2.76062, 1.25471, 0.90901
Dipole moment mu (Debye): 0.7064
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1288.1294
Zero-point vibrational energy (Hartree): 0.150357
Internal energy at 0 K (Hartree): -310.603406
Internal energy at 298.15 K (Hartree): -310.593807
Enthalpy at 298.15 K (Hartree): -310.592862
Free energy at 298.15 K (Hartree): -310.637833
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1773.6541885
Atomization energy at 298.15 K (kcal/mol): -1783.6296990731
Atomization enthalpy at 298.15 K (kcal/mol): -1793.705611086
Atomization free energy at 298.15 K (kcal/mol): -1655.385684743