Molecule SMILES: Cc1cn(nn1)CC#C
Rotational constants A, B, C (GHz): 4.07188, 0.9963, 0.84155
Dipole moment mu (Debye): 4.0657
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1349.0172
Zero-point vibrational energy (Hartree): 0.12349
Internal energy at 0 K (Hartree): -396.896103
Internal energy at 298.15 K (Hartree): -396.887289
Enthalpy at 298.15 K (Hartree): -396.886345
Free energy at 298.15 K (Hartree): -396.93122
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1607.663625293
Atomization energy at 298.15 K (kcal/mol): -1616.3533699251
Atomization enthalpy at 298.15 K (kcal/mol): -1625.243289928
Atomization free energy at 298.15 K (kcal/mol): -1499.833106242