Molecule SMILES: C#CCNc1conn1
Rotational constants A, B, C (GHz): 3.72262, 1.05603, 0.93224
Dipole moment mu (Debye): 4.1551
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1217.8388
Zero-point vibrational energy (Hartree): 0.100105
Internal energy at 0 K (Hartree): -432.791291
Internal energy at 298.15 K (Hartree): -432.783218
Enthalpy at 298.15 K (Hartree): -432.782274
Free energy at 298.15 K (Hartree): -432.825036
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1405.559919136
Atomization energy at 298.15 K (kcal/mol): -1412.93691494
Atomization enthalpy at 298.15 K (kcal/mol): -1420.640842933
Atomization free energy at 298.15 K (kcal/mol): -1309.983395837