Molecule SMILES: C#CCNc1cc[nH]n1
Rotational constants A, B, C (GHz): 3.55168, 1.02022, 0.96189
Dipole moment mu (Debye): 1.5372
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1258.2268
Zero-point vibrational energy (Hartree): 0.125611
Internal energy at 0 K (Hartree): -396.90249
Internal energy at 298.15 K (Hartree): -396.894099
Enthalpy at 298.15 K (Hartree): -396.893155
Free energy at 298.15 K (Hartree): -396.936676
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1611.671525276
Atomization energy at 298.15 K (kcal/mol): -1620.626706215
Atomization enthalpy at 298.15 K (kcal/mol): -1629.516626218
Atomization free energy at 298.15 K (kcal/mol): -1503.256795346