Molecule SMILES: CC1=NC(OC=N)=CO1
Rotational constants A, B, C (GHz): 4.84487, 0.93274, 0.78598
Dipole moment mu (Debye): 3.4856
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1388.3637
Zero-point vibrational energy (Hartree): 0.112228
Internal energy at 0 K (Hartree): -453.977791
Internal energy at 298.15 K (Hartree): -453.969292
Enthalpy at 298.15 K (Hartree): -453.968348
Free energy at 298.15 K (Hartree): -454.012624
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1534.5186662171
Atomization energy at 298.15 K (kcal/mol): -1542.516895931
Atomization enthalpy at 298.15 K (kcal/mol): -1550.813819929
Atomization free energy at 298.15 K (kcal/mol): -1432.991475071