Molecule SMILES: CC1=CN=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.17504, 1.44507, 0.99924
Dipole moment mu (Debye): 3.0234
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1127.332
Zero-point vibrational energy (Hartree): 0.113067
Internal energy at 0 K (Hartree): -453.984941
Internal energy at 298.15 K (Hartree): -453.977082
Enthalpy at 298.15 K (Hartree): -453.976138
Free energy at 298.15 K (Hartree): -454.017386
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1539.0053555671
Atomization energy at 298.15 K (kcal/mol): -1547.405191041
Atomization enthalpy at 298.15 K (kcal/mol): -1555.702115039
Atomization free energy at 298.15 K (kcal/mol): -1435.979672929