Molecule SMILES: C#CCc1ncnnn1
Rotational constants A, B, C (GHz): 4.24887, 1.103, 1.00541
Dipole moment mu (Debye): 2.7256
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0978
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1147.0874
Zero-point vibrational energy (Hartree): 0.088414
Internal energy at 0 K (Hartree): -411.726001
Internal energy at 298.15 K (Hartree): -411.718271
Enthalpy at 298.15 K (Hartree): -411.717327
Free energy at 298.15 K (Hartree): -411.760008
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1352.661537945
Atomization energy at 298.15 K (kcal/mol): -1359.3652165921
Atomization enthalpy at 298.15 K (kcal/mol): -1366.4761485801
Atomization free energy at 298.15 K (kcal/mol): -1263.8828196431