Molecule SMILES: C#Cc1nc(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.83359, 1.30594, 0.9741
Dipole moment mu (Debye): 2.032
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.1162
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1082.289
Zero-point vibrational energy (Hartree): 0.065825
Internal energy at 0 K (Hartree): -447.683838
Internal energy at 298.15 K (Hartree): -447.676712
Enthalpy at 298.15 K (Hartree): -447.675768
Free energy at 298.15 K (Hartree): -447.71587
Heat capacity at 298.15 K (cal/mol K): 25.786
Atomization energy at 0 K (kcal/mol): -1189.870643129
Atomization energy at 298.15 K (kcal/mol): -1195.175604215
Atomization enthalpy at 298.15 K (kcal/mol): -1201.100544193
Atomization free energy at 298.15 K (kcal/mol): -1112.967532652