Molecule SMILES: C#CCNc1c[nH]cn1
Rotational constants A, B, C (GHz): 3.63588, 1.04142, 0.93606
Dipole moment mu (Debye): 2.7433
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1259.261
Zero-point vibrational energy (Hartree): 0.125436
Internal energy at 0 K (Hartree): -396.919069
Internal energy at 298.15 K (Hartree): -396.91067
Enthalpy at 298.15 K (Hartree): -396.909726
Free energy at 298.15 K (Hartree): -396.952947
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1622.074996987
Atomization energy at 298.15 K (kcal/mol): -1631.025157854
Atomization enthalpy at 298.15 K (kcal/mol): -1639.915077857
Atomization free energy at 298.15 K (kcal/mol): -1513.466994285