Molecule SMILES: CCC#Cc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.55656, 0.66343, 0.60699
Dipole moment mu (Debye): 3.4902
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1814.7629
Zero-point vibrational energy (Hartree): 0.137285
Internal energy at 0 K (Hartree): -380.891836
Internal energy at 298.15 K (Hartree): -380.883084
Enthalpy at 298.15 K (Hartree): -380.882139
Free energy at 298.15 K (Hartree): -380.927043
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1753.5902157341
Atomization energy at 298.15 K (kcal/mol): -1763.2080461771
Atomization enthalpy at 298.15 K (kcal/mol): -1772.690334676
Atomization free energy at 298.15 K (kcal/mol): -1639.4387985261