Molecule SMILES: CC(CC#C)C(C)C#C
Rotational constants A, B, C (GHz): 2.45519, 1.01637, 0.76123
Dipole moment mu (Debye): 0.8262
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1520.9312
Zero-point vibrational energy (Hartree): 0.178384
Internal energy at 0 K (Hartree): -349.896702
Internal energy at 298.15 K (Hartree): -349.885856
Enthalpy at 298.15 K (Hartree): -349.884911
Free energy at 298.15 K (Hartree): -349.932531
Heat capacity at 298.15 K (cal/mol K): 40.153
Atomization energy at 0 K (kcal/mol): -2053.509397302
Atomization energy at 298.15 K (kcal/mol): -2065.3686898931
Atomization enthalpy at 298.15 K (kcal/mol): -2077.222962412
Atomization free energy at 298.15 K (kcal/mol): -1913.622580986