Molecule SMILES: C#CC1C2CN1C2C#C
Rotational constants A, B, C (GHz): 3.60511, 1.19004, 0.99711
Dipole moment mu (Debye): 1.7175
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1176.4264
Zero-point vibrational energy (Hartree): 0.122948
Internal energy at 0 K (Hartree): -363.45411
Internal energy at 298.15 K (Hartree): -363.446197
Enthalpy at 298.15 K (Hartree): -363.445253
Free energy at 298.15 K (Hartree): -363.486355
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1627.8600024581
Atomization energy at 298.15 K (kcal/mol): -1637.116387717
Atomization enthalpy at 298.15 K (kcal/mol): -1646.00630772
Atomization free energy at 298.15 K (kcal/mol): -1518.8434913971