Molecule SMILES: CC1OC(N)=NCC1=O
Rotational constants A, B, C (GHz): 2.83, 1.44404, 0.98721
Dipole moment mu (Debye): 2.8844
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1161.0295
Zero-point vibrational energy (Hartree): 0.135694
Internal energy at 0 K (Hartree): -455.185776
Internal energy at 298.15 K (Hartree): -455.176971
Enthalpy at 298.15 K (Hartree): -455.176027
Free energy at 298.15 K (Hartree): -455.220031
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1664.688505668
Atomization energy at 298.15 K (kcal/mol): -1674.271823116
Atomization enthalpy at 298.15 K (kcal/mol): -1683.754739124
Atomization free energy at 298.15 K (kcal/mol): -1549.427652548