Molecule SMILES: CC#Cc1c(nc[nH]1)C
Rotational constants A, B, C (GHz): 3.45304, 0.97213, 0.7658
Dipole moment mu (Debye): 3.4066
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1474.7057
Zero-point vibrational energy (Hartree): 0.136046
Internal energy at 0 K (Hartree): -380.904542
Internal energy at 298.15 K (Hartree): -380.895168
Enthalpy at 298.15 K (Hartree): -380.894224
Free energy at 298.15 K (Hartree): -380.94063
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1761.5633450881
Atomization energy at 298.15 K (kcal/mol): -1770.7908649331
Atomization enthalpy at 298.15 K (kcal/mol): -1780.273780941
Atomization free energy at 298.15 K (kcal/mol): -1647.9647633091