Molecule SMILES: CC#CCn1cnnn1
Rotational constants A, B, C (GHz): 5.31241, 0.80884, 0.71235
Dipole moment mu (Debye): 6.7154
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1522.9512
Zero-point vibrational energy (Hartree): 0.112473
Internal energy at 0 K (Hartree): -412.941723
Internal energy at 298.15 K (Hartree): -412.932973
Enthalpy at 298.15 K (Hartree): -412.932029
Free energy at 298.15 K (Hartree): -412.978569
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1487.6864145291
Atomization energy at 298.15 K (kcal/mol): -1495.5271394841
Atomization enthalpy at 298.15 K (kcal/mol): -1503.824063482
Atomization free energy at 298.15 K (kcal/mol): -1387.318232506