Molecule SMILES: C#CCn1c(ccn1)N
Rotational constants A, B, C (GHz): 3.15276, 1.32322, 1.04284
Dipole moment mu (Debye): 3.0851
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1135.269
Zero-point vibrational energy (Hartree): 0.125234
Internal energy at 0 K (Hartree): -396.906426
Internal energy at 298.15 K (Hartree): -396.898011
Enthalpy at 298.15 K (Hartree): -396.897066
Free energy at 298.15 K (Hartree): -396.93971
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1614.1414007
Atomization energy at 298.15 K (kcal/mol): -1623.081521423
Atomization enthalpy at 298.15 K (kcal/mol): -1631.970813917
Atomization free energy at 298.15 K (kcal/mol): -1505.160657652