Molecule SMILES: CC#Cc1cn[nH]n1
Rotational constants A, B, C (GHz): 9.37297, 1.00313, 0.91131
Dipole moment mu (Debye): 0.8481
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1212.2755
Zero-point vibrational energy (Hartree): 0.097142
Internal energy at 0 K (Hartree): -357.628527
Internal energy at 298.15 K (Hartree): -357.621144
Enthalpy at 298.15 K (Hartree): -357.6202
Free energy at 298.15 K (Hartree): -357.661748
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1343.947947971
Atomization energy at 298.15 K (kcal/mol): -1350.8693722411
Atomization enthalpy at 298.15 K (kcal/mol): -1357.980931738
Atomization free energy at 298.15 K (kcal/mol): -1257.425752033