Molecule SMILES: C1N=COC11CN=CO1
Rotational constants A, B, C (GHz): 4.31826, 1.32447, 1.32168
Dipole moment mu (Debye): 0.2471
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 975.2196
Zero-point vibrational energy (Hartree): 0.114949
Internal energy at 0 K (Hartree): -453.976684
Internal energy at 298.15 K (Hartree): -453.969938
Enthalpy at 298.15 K (Hartree): -453.968994
Free energy at 298.15 K (Hartree): -454.008199
Heat capacity at 298.15 K (cal/mol K): 25.606
Atomization energy at 0 K (kcal/mol): -1533.824013754
Atomization energy at 298.15 K (kcal/mol): -1542.922266745
Atomization enthalpy at 298.15 K (kcal/mol): -1551.219190743
Atomization free energy at 298.15 K (kcal/mol): -1430.214747746