Molecule SMILES: C#CCNc1c[nH]nn1
Rotational constants A, B, C (GHz): 3.6692, 1.04788, 0.94353
Dipole moment mu (Debye): 3.8786
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1232.716
Zero-point vibrational energy (Hartree): 0.113492
Internal energy at 0 K (Hartree): -412.937505
Internal energy at 298.15 K (Hartree): -412.929297
Enthalpy at 298.15 K (Hartree): -412.928353
Free energy at 298.15 K (Hartree): -412.971404
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1485.039581567
Atomization energy at 298.15 K (kcal/mol): -1493.2204164001
Atomization enthalpy at 298.15 K (kcal/mol): -1501.517340398
Atomization free energy at 298.15 K (kcal/mol): -1382.822130521