Molecule SMILES: C#CCn1cc(nc1)N
Rotational constants A, B, C (GHz): 4.10135, 0.96855, 0.85057
Dipole moment mu (Debye): 2.8233
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1337.2242
Zero-point vibrational energy (Hartree): 0.125019
Internal energy at 0 K (Hartree): -396.92092
Internal energy at 298.15 K (Hartree): -396.912315
Enthalpy at 298.15 K (Hartree): -396.911371
Free energy at 298.15 K (Hartree): -396.954947
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1623.236516146
Atomization energy at 298.15 K (kcal/mol): -1632.057410159
Atomization enthalpy at 298.15 K (kcal/mol): -1640.947330162
Atomization free energy at 298.15 K (kcal/mol): -1514.722012285