Molecule SMILES: C#CCNc1cnn[nH]1
Rotational constants A, B, C (GHz): 3.92161, 1.02428, 0.89669
Dipole moment mu (Debye): 5.353
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1258.1647
Zero-point vibrational energy (Hartree): 0.11341
Internal energy at 0 K (Hartree): -412.934233
Internal energy at 298.15 K (Hartree): -412.926003
Enthalpy at 298.15 K (Hartree): -412.925059
Free energy at 298.15 K (Hartree): -412.968062
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1482.986372119
Atomization energy at 298.15 K (kcal/mol): -1491.153401754
Atomization enthalpy at 298.15 K (kcal/mol): -1499.450325752
Atomization free energy at 298.15 K (kcal/mol): -1380.724995443