Molecule SMILES: C#CC(=O)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.70599, 1.37347, 0.93301
Dipole moment mu (Debye): 1.9953
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1177.2639
Zero-point vibrational energy (Hartree): 0.09944
Internal energy at 0 K (Hartree): -432.847015
Internal energy at 298.15 K (Hartree): -432.838024
Enthalpy at 298.15 K (Hartree): -432.83708
Free energy at 298.15 K (Hartree): -432.881459
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1440.527230652
Atomization energy at 298.15 K (kcal/mol): -1447.328173194
Atomization enthalpy at 298.15 K (kcal/mol): -1455.032101187
Atomization free energy at 298.15 K (kcal/mol): -1345.389336144