Molecule SMILES: C#Cc1nc(on1)C#C
Rotational constants A, B, C (GHz): 6.69625, 0.95881, 0.83872
Dipole moment mu (Debye): 1.5532
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1250.4222
Zero-point vibrational energy (Hartree): 0.064271
Internal energy at 0 K (Hartree): -414.333089
Internal energy at 298.15 K (Hartree): -414.325631
Enthalpy at 298.15 K (Hartree): -414.324687
Free energy at 298.15 K (Hartree): -414.365212
Heat capacity at 298.15 K (cal/mol K): 27.185
Atomization energy at 0 K (kcal/mol): -1267.32345149
Atomization energy at 298.15 K (kcal/mol): -1272.421334606
Atomization enthalpy at 298.15 K (kcal/mol): -1278.346274584
Atomization free energy at 298.15 K (kcal/mol): -1191.09365817