Molecule SMILES: CN=COCCNC=O
Rotational constants A, B, C (GHz): 2.62272, 0.89451, 0.69073
Dipole moment mu (Debye): 4.8304
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1603.936
Zero-point vibrational energy (Hartree): 0.158372
Internal energy at 0 K (Hartree): -456.369368
Internal energy at 298.15 K (Hartree): -456.359378
Enthalpy at 298.15 K (Hartree): -456.358434
Free energy at 298.15 K (Hartree): -456.405817
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1779.5515180821
Atomization energy at 298.15 K (kcal/mol): -1790.168342853
Atomization enthalpy at 298.15 K (kcal/mol): -1800.837250871
Atomization free energy at 298.15 K (kcal/mol): -1652.296457936