Molecule SMILES: CN=C1OC=C(O)N=C1
Rotational constants A, B, C (GHz): 5.03791, 1.06638, 0.88492
Dipole moment mu (Debye): 0.9284
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.137
Electronic spatial extent r2 (Bohr^2): 1249.6112
Zero-point vibrational energy (Hartree): 0.112143
Internal energy at 0 K (Hartree): -453.959215
Internal energy at 298.15 K (Hartree): -453.951015
Enthalpy at 298.15 K (Hartree): -453.950071
Free energy at 298.15 K (Hartree): -453.992346
Heat capacity at 298.15 K (cal/mol K): 29.901
Atomization energy at 0 K (kcal/mol): -1522.862059033
Atomization energy at 298.15 K (kcal/mol): -1531.047913938
Atomization enthalpy at 298.15 K (kcal/mol): -1539.344837936
Atomization free energy at 298.15 K (kcal/mol): -1420.266847569