Molecule SMILES: NC(=O)COC(=N)C#N
Rotational constants A, B, C (GHz): 4.1623, 0.80128, 0.68244
Dipole moment mu (Debye): 5.8289
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1528.2509
Zero-point vibrational energy (Hartree): 0.099355
Internal energy at 0 K (Hartree): -470.037009
Internal energy at 298.15 K (Hartree): -470.027464
Enthalpy at 298.15 K (Hartree): -470.026519
Free energy at 298.15 K (Hartree): -470.073541
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1423.0743228351
Atomization energy at 298.15 K (kcal/mol): -1429.526997882
Atomization enthalpy at 298.15 K (kcal/mol): -1437.230298366
Atomization free energy at 298.15 K (kcal/mol): -1328.990643447