Molecule SMILES: CC#Cc1nc([nH]n1)C
Rotational constants A, B, C (GHz): 6.2735, 0.75897, 0.68283
Dipole moment mu (Debye): 2.2762
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1641.9337
Zero-point vibrational energy (Hartree): 0.124332
Internal energy at 0 K (Hartree): -396.946367
Internal energy at 298.15 K (Hartree): -396.937077
Enthalpy at 298.15 K (Hartree): -396.936133
Free energy at 298.15 K (Hartree): -396.982978
Heat capacity at 298.15 K (cal/mol K): 31.359
Atomization energy at 0 K (kcal/mol): -1639.204737669
Atomization energy at 298.15 K (kcal/mol): -1647.595788017
Atomization enthalpy at 298.15 K (kcal/mol): -1656.48570802
Atomization free energy at 298.15 K (kcal/mol): -1532.3117170641