Molecule SMILES: C#CCc1coc(n1)N
Rotational constants A, B, C (GHz): 6.12538, 0.89306, 0.7837
Dipole moment mu (Debye): 1.8799
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1376.9026
Zero-point vibrational energy (Hartree): 0.11246
Internal energy at 0 K (Hartree): -416.810587
Internal energy at 298.15 K (Hartree): -416.802197
Enthalpy at 298.15 K (Hartree): -416.801253
Free energy at 298.15 K (Hartree): -416.843936
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1566.272504144
Atomization energy at 298.15 K (kcal/mol): -1574.339759848
Atomization enthalpy at 298.15 K (kcal/mol): -1582.636683846
Atomization free energy at 298.15 K (kcal/mol): -1464.070113314