Molecule SMILES: NC(=O)C1OC(=N)C1O
Rotational constants A, B, C (GHz): 2.7283, 1.38728, 1.04712
Dipole moment mu (Debye): 2.7047
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1109.3739
Zero-point vibrational energy (Hartree): 0.112278
Internal energy at 0 K (Hartree): -491.098355
Internal energy at 298.15 K (Hartree): -491.089745
Enthalpy at 298.15 K (Hartree): -491.088801
Free energy at 298.15 K (Hartree): -491.13268
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1473.4978085301
Atomization energy at 298.15 K (kcal/mol): -1481.425757236
Atomization enthalpy at 298.15 K (kcal/mol): -1489.722681234
Atomization free energy at 298.15 K (kcal/mol): -1371.39581914