Molecule SMILES: Cc1c(nc([nH]1)C#C)C
Rotational constants A, B, C (GHz): 3.50423, 1.12534, 0.86091
Dipole moment mu (Debye): 3.6099
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1326.3177
Zero-point vibrational energy (Hartree): 0.134938
Internal energy at 0 K (Hartree): -380.896683
Internal energy at 298.15 K (Hartree): -380.887364
Enthalpy at 298.15 K (Hartree): -380.88642
Free energy at 298.15 K (Hartree): -380.931114
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1756.631751857
Atomization energy at 298.15 K (kcal/mol): -1765.893784697
Atomization enthalpy at 298.15 K (kcal/mol): -1775.376700705
Atomization free energy at 298.15 K (kcal/mol): -1641.993387665