Molecule SMILES: C#Cc1nc[nH]n1
Rotational constants A, B, C (GHz): 9.82529, 2.05279, 1.69803
Dipole moment mu (Debye): 2.9231
Isotropic polarizability alpha (Bohr^3): 56.32
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 665.1613
Zero-point vibrational energy (Hartree): 0.06865
Internal energy at 0 K (Hartree): -318.344936
Internal energy at 298.15 K (Hartree): -318.33941
Enthalpy at 298.15 K (Hartree): -318.338465
Free energy at 298.15 K (Hartree): -318.374141
Heat capacity at 298.15 K (cal/mol K): 20.131
Atomization energy at 0 K (kcal/mol): -1070.182714014
Atomization energy at 298.15 K (kcal/mol): -1075.603136756
Atomization enthalpy at 298.15 K (kcal/mol): -1080.935708238
Atomization free energy at 298.15 K (kcal/mol): -1003.638522109