Molecule SMILES: NC1=COC(=N)C(O)=C1
Rotational constants A, B, C (GHz): 3.20874, 1.39707, 0.9747
Dipole moment mu (Debye): 3.2333
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1134.3868
Zero-point vibrational energy (Hartree): 0.114186
Internal energy at 0 K (Hartree): -453.978386
Internal energy at 298.15 K (Hartree): -453.970688
Enthalpy at 298.15 K (Hartree): -453.969743
Free energy at 298.15 K (Hartree): -454.010263
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1534.892034072
Atomization energy at 298.15 K (kcal/mol): -1543.392898495
Atomization enthalpy at 298.15 K (kcal/mol): -1551.689194984
Atomization free energy at 298.15 K (kcal/mol): -1431.509926322