Molecule SMILES: CN1N=COC(=N)C1=O
Rotational constants A, B, C (GHz): 2.58329, 1.86862, 1.09177
Dipole moment mu (Debye): 3.7351
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1025.7931
Zero-point vibrational energy (Hartree): 0.101343
Internal energy at 0 K (Hartree): -470.021348
Internal energy at 298.15 K (Hartree): -470.013398
Enthalpy at 298.15 K (Hartree): -470.012453
Free energy at 298.15 K (Hartree): -470.054665
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1413.246904386
Atomization energy at 298.15 K (kcal/mol): -1420.700456288
Atomization enthalpy at 298.15 K (kcal/mol): -1428.403756772
Atomization free energy at 298.15 K (kcal/mol): -1317.145783563