Molecule SMILES: CC1=CN(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.71241, 1.22965, 0.92904
Dipole moment mu (Debye): 5.8335
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1197.9538
Zero-point vibrational energy (Hartree): 0.112029
Internal energy at 0 K (Hartree): -453.991683
Internal energy at 298.15 K (Hartree): -453.98348
Enthalpy at 298.15 K (Hartree): -453.982535
Free energy at 298.15 K (Hartree): -454.024651
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1543.2360212451
Atomization energy at 298.15 K (kcal/mol): -1551.419993623
Atomization enthalpy at 298.15 K (kcal/mol): -1559.716290112
Atomization free energy at 298.15 K (kcal/mol): -1440.538525814