Molecule SMILES: C#CCNc1n[nH]nn1
Rotational constants A, B, C (GHz): 4.02453, 0.98623, 0.94915
Dipole moment mu (Debye): 2.1037
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1236.2162
Zero-point vibrational energy (Hartree): 0.102234
Internal energy at 0 K (Hartree): -428.98713
Internal energy at 298.15 K (Hartree): -428.979142
Enthalpy at 298.15 K (Hartree): -428.978198
Free energy at 298.15 K (Hartree): -429.020949
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1367.575544348
Atomization energy at 298.15 K (kcal/mol): -1375.0052509081
Atomization enthalpy at 298.15 K (kcal/mol): -1382.709178901
Atomization free energy at 298.15 K (kcal/mol): -1271.685266549