Molecule SMILES: CC(C#C)C#CCC#C
Rotational constants A, B, C (GHz): 3.8718, 0.63123, 0.58129
Dipole moment mu (Debye): 0.4268
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1897.8819
Zero-point vibrational energy (Hartree): 0.131614
Internal energy at 0 K (Hartree): -347.453295
Internal energy at 298.15 K (Hartree): -347.442827
Enthalpy at 298.15 K (Hartree): -347.441883
Free energy at 298.15 K (Hartree): -347.491247
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -1775.9527539671
Atomization energy at 298.15 K (kcal/mol): -1784.4950339841
Atomization enthalpy at 298.15 K (kcal/mol): -1793.977949992
Atomization free energy at 298.15 K (kcal/mol): -1664.140062802