Molecule SMILES: COCCN=CNC=O
Rotational constants A, B, C (GHz): 4.91186, 0.51497, 0.48293
Dipole moment mu (Debye): 1.2404
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 2211.323
Zero-point vibrational energy (Hartree): 0.157746
Internal energy at 0 K (Hartree): -456.356644
Internal energy at 298.15 K (Hartree): -456.346341
Enthalpy at 298.15 K (Hartree): -456.345397
Free energy at 298.15 K (Hartree): -456.393845
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1771.5670935661
Atomization energy at 298.15 K (kcal/mol): -1781.98750802
Atomization enthalpy at 298.15 K (kcal/mol): -1792.656416038
Atomization free energy at 298.15 K (kcal/mol): -1644.783920188