Molecule SMILES: Cc1nc([nH]n1)CC#C
Rotational constants A, B, C (GHz): 5.96977, 0.92089, 0.80572
Dipole moment mu (Debye): 2.2873
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1380.9748
Zero-point vibrational energy (Hartree): 0.124389
Internal energy at 0 K (Hartree): -396.935942
Internal energy at 298.15 K (Hartree): -396.927232
Enthalpy at 298.15 K (Hartree): -396.926288
Free energy at 298.15 K (Hartree): -396.970236
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1632.662956344
Atomization energy at 298.15 K (kcal/mol): -1641.417961912
Atomization enthalpy at 298.15 K (kcal/mol): -1650.307881915
Atomization free energy at 298.15 K (kcal/mol): -1524.315997386