Molecule SMILES: Cn1ccnc1CC#C
Rotational constants A, B, C (GHz): 3.07602, 1.28007, 1.01551
Dipole moment mu (Debye): 3.4888
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1180.0449
Zero-point vibrational energy (Hartree): 0.136128
Internal energy at 0 K (Hartree): -380.875183
Internal energy at 298.15 K (Hartree): -380.866415
Enthalpy at 298.15 K (Hartree): -380.865471
Free energy at 298.15 K (Hartree): -380.909131
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1743.140308357
Atomization energy at 298.15 K (kcal/mol): -1752.748098656
Atomization enthalpy at 298.15 K (kcal/mol): -1762.231014664
Atomization free energy at 298.15 K (kcal/mol): -1628.198857318