Molecule SMILES: CN=COC(=O)NC=N
Rotational constants A, B, C (GHz): 7.58302, 0.64854, 0.59966
Dipole moment mu (Debye): 2.6441
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1803.3251
Zero-point vibrational energy (Hartree): 0.12284
Internal energy at 0 K (Hartree): -471.237936
Internal energy at 298.15 K (Hartree): -471.228278
Enthalpy at 298.15 K (Hartree): -471.227334
Free energy at 298.15 K (Hartree): -471.273594
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1548.815203764
Atomization energy at 298.15 K (kcal/mol): -1556.974075782
Atomization enthalpy at 298.15 K (kcal/mol): -1565.863995785
Atomization free energy at 298.15 K (kcal/mol): -1440.812119738