Molecule SMILES: C#Cc1nnn(n1)C=O
Rotational constants A, B, C (GHz): 7.36487, 0.94785, 0.83978
Dipole moment mu (Debye): 3.3855
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1236.3093
Zero-point vibrational energy (Hartree): 0.065042
Internal energy at 0 K (Hartree): -447.680421
Internal energy at 298.15 K (Hartree): -447.673112
Enthalpy at 298.15 K (Hartree): -447.672168
Free energy at 298.15 K (Hartree): -447.712623
Heat capacity at 298.15 K (cal/mol K): 25.702
Atomization energy at 0 K (kcal/mol): -1187.726444876
Atomization energy at 298.15 K (kcal/mol): -1192.916571815
Atomization enthalpy at 298.15 K (kcal/mol): -1198.841511793
Atomization free energy at 298.15 K (kcal/mol): -1110.930010929