Molecule SMILES: CC#Cc1cn(cn1)C
Rotational constants A, B, C (GHz): 6.46226, 0.73762, 0.6676
Dipole moment mu (Debye): 3.7685
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1686.5842
Zero-point vibrational energy (Hartree): 0.136068
Internal energy at 0 K (Hartree): -380.89095
Internal energy at 298.15 K (Hartree): -380.881603
Enthalpy at 298.15 K (Hartree): -380.880659
Free energy at 298.15 K (Hartree): -380.927249
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1753.03424276
Atomization energy at 298.15 K (kcal/mol): -1762.278705348
Atomization enthalpy at 298.15 K (kcal/mol): -1771.761621356
Atomization free energy at 298.15 K (kcal/mol): -1639.5680653801