Molecule SMILES: OC1C2N(C=N)C1C2=O
Rotational constants A, B, C (GHz): 3.0157, 1.41771, 1.13888
Dipole moment mu (Debye): 4.1963
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1051.9062
Zero-point vibrational energy (Hartree): 0.111215
Internal energy at 0 K (Hartree): -453.8614
Internal energy at 298.15 K (Hartree): -453.853449
Enthalpy at 298.15 K (Hartree): -453.852504
Free energy at 298.15 K (Hartree): -453.89386
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1461.482266198
Atomization energy at 298.15 K (kcal/mol): -1469.8243708441
Atomization enthalpy at 298.15 K (kcal/mol): -1478.120667333
Atomization free energy at 298.15 K (kcal/mol): -1358.4659961951