Molecule SMILES: Cc1c(nn[nH]1)C#C
Rotational constants A, B, C (GHz): 3.53794, 1.96272, 1.27243
Dipole moment mu (Debye): 4.8989
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 892.06
Zero-point vibrational energy (Hartree): 0.095639
Internal energy at 0 K (Hartree): -357.619844
Internal energy at 298.15 K (Hartree): -357.612523
Enthalpy at 298.15 K (Hartree): -357.611579
Free energy at 298.15 K (Hartree): -357.651622
Heat capacity at 298.15 K (cal/mol K): 26.409
Atomization energy at 0 K (kcal/mol): -1338.499287324
Atomization energy at 298.15 K (kcal/mol): -1345.459617152
Atomization enthalpy at 298.15 K (kcal/mol): -1352.571176649
Atomization free energy at 298.15 K (kcal/mol): -1251.071595899