Molecule SMILES: CCc1c([nH]cn1)C#C
Rotational constants A, B, C (GHz): 2.09513, 1.57119, 0.94751
Dipole moment mu (Debye): 2.7322
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1232.0341
Zero-point vibrational energy (Hartree): 0.136367
Internal energy at 0 K (Hartree): -380.892123
Internal energy at 298.15 K (Hartree): -380.883381
Enthalpy at 298.15 K (Hartree): -380.882437
Free energy at 298.15 K (Hartree): -380.925947
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1753.7703108171
Atomization energy at 298.15 K (kcal/mol): -1763.39441635
Atomization enthalpy at 298.15 K (kcal/mol): -1772.877332358
Atomization free energy at 298.15 K (kcal/mol): -1638.7510486621