Molecule SMILES: C#CC#Cc1c[nH]cn1
Rotational constants A, B, C (GHz): 9.43737, 0.68113, 0.63528
Dipole moment mu (Debye): 4.6503
Isotropic polarizability alpha (Bohr^3): 95.58
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1633.101
Zero-point vibrational energy (Hartree): 0.090088
Internal energy at 0 K (Hartree): -378.45806
Internal energy at 298.15 K (Hartree): -378.450317
Enthalpy at 298.15 K (Hartree): -378.449372
Free energy at 298.15 K (Hartree): -378.490756
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1482.0771115781
Atomization energy at 298.15 K (kcal/mol): -1488.7738876261
Atomization enthalpy at 298.15 K (kcal/mol): -1495.884192105
Atomization free energy at 298.15 K (kcal/mol): -1393.0919428151