Molecule SMILES: CN=C1NC(=O)OC=N1
Rotational constants A, B, C (GHz): 4.05061, 1.19693, 0.92921
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1183.0301
Zero-point vibrational energy (Hartree): 0.102207
Internal energy at 0 K (Hartree): -470.070322
Internal energy at 298.15 K (Hartree): -470.06255
Enthalpy at 298.15 K (Hartree): -470.061606
Free energy at 298.15 K (Hartree): -470.103197
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1443.978530152
Atomization energy at 298.15 K (kcal/mol): -1451.543778656
Atomization enthalpy at 298.15 K (kcal/mol): -1459.247706649
Atomization free energy at 298.15 K (kcal/mol): -1347.600050351