Molecule SMILES: Cc1c([nH]nn1)CC#C
Rotational constants A, B, C (GHz): 3.33719, 1.17629, 0.87915
Dipole moment mu (Debye): 4.4631
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1264.5692
Zero-point vibrational energy (Hartree): 0.123725
Internal energy at 0 K (Hartree): -396.904206
Internal energy at 298.15 K (Hartree): -396.895358
Enthalpy at 298.15 K (Hartree): -396.894414
Free energy at 298.15 K (Hartree): -396.939408
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1612.7483307201
Atomization energy at 298.15 K (kcal/mol): -1621.4167400461
Atomization enthalpy at 298.15 K (kcal/mol): -1630.306660049
Atomization free energy at 298.15 K (kcal/mol): -1504.9711499341