Molecule SMILES: C#Cc1c(nc[nH]1)C#C
Rotational constants A, B, C (GHz): 2.00376, 1.91525, 0.97925
Dipole moment mu (Debye): 3.6064
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1112.4429
Zero-point vibrational energy (Hartree): 0.0891
Internal energy at 0 K (Hartree): -378.448562
Internal energy at 298.15 K (Hartree): -378.440737
Enthalpy at 298.15 K (Hartree): -378.439793
Free energy at 298.15 K (Hartree): -378.480877
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1476.117031096
Atomization energy at 298.15 K (kcal/mol): -1482.7623514061
Atomization enthalpy at 298.15 K (kcal/mol): -1489.873283394
Atomization free energy at 298.15 K (kcal/mol): -1386.8927814041