Molecule SMILES: OC1C=CN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.31697, 1.29221, 0.97446
Dipole moment mu (Debye): 1.9076
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1151.1832
Zero-point vibrational energy (Hartree): 0.113195
Internal energy at 0 K (Hartree): -453.978711
Internal energy at 298.15 K (Hartree): -453.970606
Enthalpy at 298.15 K (Hartree): -453.969662
Free energy at 298.15 K (Hartree): -454.01167
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1535.095974497
Atomization energy at 298.15 K (kcal/mol): -1543.341442757
Atomization enthalpy at 298.15 K (kcal/mol): -1551.6383667551
Atomization free energy at 298.15 K (kcal/mol): -1432.392831485