Molecule SMILES: C#CCN(C=N)C(=O)N
Rotational constants A, B, C (GHz): 1.91896, 1.5698, 0.94085
Dipole moment mu (Debye): 2.518
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1215.2834
Zero-point vibrational energy (Hartree): 0.123876
Internal energy at 0 K (Hartree): -434.07235
Internal energy at 298.15 K (Hartree): -434.063138
Enthalpy at 298.15 K (Hartree): -434.062194
Free energy at 298.15 K (Hartree): -434.106657
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1581.584351253
Atomization energy at 298.15 K (kcal/mol): -1590.023719794
Atomization enthalpy at 298.15 K (kcal/mol): -1598.913639797
Atomization free energy at 298.15 K (kcal/mol): -1472.98952624