Molecule SMILES: C#Cc1cnoc1C#C
Rotational constants A, B, C (GHz): 2.01193, 1.88726, 0.9738
Dipole moment mu (Debye): 2.7403
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1103.1063
Zero-point vibrational energy (Hartree): 0.07605
Internal energy at 0 K (Hartree): -398.277849
Internal energy at 298.15 K (Hartree): -398.270232
Enthalpy at 298.15 K (Hartree): -398.269288
Free energy at 298.15 K (Hartree): -398.310113
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1381.264025674
Atomization energy at 298.15 K (kcal/mol): -1387.1513151121
Atomization enthalpy at 298.15 K (kcal/mol): -1393.669251095
Atomization free energy at 298.15 K (kcal/mol): -1298.7453371561