Molecule SMILES: C#CCn1cc(cn1)N
Rotational constants A, B, C (GHz): 3.88299, 1.01302, 0.83489
Dipole moment mu (Debye): 2.358
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1335.9791
Zero-point vibrational energy (Hartree): 0.124825
Internal energy at 0 K (Hartree): -396.899563
Internal energy at 298.15 K (Hartree): -396.890876
Enthalpy at 298.15 K (Hartree): -396.889932
Free energy at 298.15 K (Hartree): -396.933774
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1609.834806433
Atomization energy at 298.15 K (kcal/mol): -1618.604244708
Atomization enthalpy at 298.15 K (kcal/mol): -1627.494164711
Atomization free energy at 298.15 K (kcal/mol): -1501.435764228