Molecule SMILES: C#CCc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.16799, 1.24776, 0.98243
Dipole moment mu (Debye): 1.7984
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1178.3067
Zero-point vibrational energy (Hartree): 0.12537
Internal energy at 0 K (Hartree): -396.915868
Internal energy at 298.15 K (Hartree): -396.907317
Enthalpy at 298.15 K (Hartree): -396.906373
Free energy at 298.15 K (Hartree): -396.949146
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1620.066340678
Atomization energy at 298.15 K (kcal/mol): -1628.921120177
Atomization enthalpy at 298.15 K (kcal/mol): -1637.81104018
Atomization free energy at 298.15 K (kcal/mol): -1511.081832576