Molecule SMILES: Cc1nc(n(n1)C)C#C
Rotational constants A, B, C (GHz): 3.21628, 1.29583, 0.93448
Dipole moment mu (Debye): 2.6086
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1225.2798
Zero-point vibrational energy (Hartree): 0.12378
Internal energy at 0 K (Hartree): -396.936362
Internal energy at 298.15 K (Hartree): -396.927378
Enthalpy at 298.15 K (Hartree): -396.926434
Free energy at 298.15 K (Hartree): -396.970495
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1632.926510124
Atomization energy at 298.15 K (kcal/mol): -1641.509578226
Atomization enthalpy at 298.15 K (kcal/mol): -1650.399498229
Atomization free energy at 298.15 K (kcal/mol): -1524.478522217