Molecule SMILES: CC#CC1CC1C#C
Rotational constants A, B, C (GHz): 3.08144, 1.32663, 0.99616
Dipole moment mu (Debye): 0.5975
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1187.8015
Zero-point vibrational energy (Hartree): 0.127984
Internal energy at 0 K (Hartree): -309.399503
Internal energy at 298.15 K (Hartree): -309.390533
Enthalpy at 298.15 K (Hartree): -309.389589
Free energy at 298.15 K (Hartree): -309.434789
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1646.045840787
Atomization energy at 298.15 K (kcal/mol): -1654.6389490331
Atomization enthalpy at 298.15 K (kcal/mol): -1663.529496545
Atomization free energy at 298.15 K (kcal/mol): -1541.6873290331