Molecule SMILES: C#CC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 4.84211, 1.27831, 1.01287
Dipole moment mu (Debye): 0.5242
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1071.3356
Zero-point vibrational energy (Hartree): 0.095138
Internal energy at 0 K (Hartree): -394.788266
Internal energy at 298.15 K (Hartree): -394.780204
Enthalpy at 298.15 K (Hartree): -394.779259
Free energy at 298.15 K (Hartree): -394.820898
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1307.509755359
Atomization energy at 298.15 K (kcal/mol): -1314.004473509
Atomization enthalpy at 298.15 K (kcal/mol): -1321.115405497
Atomization free energy at 298.15 K (kcal/mol): -1220.361932948