Molecule SMILES: CN=CNC(=O)COC
Rotational constants A, B, C (GHz): 2.89606, 0.79798, 0.6657
Dipole moment mu (Debye): 1.7231
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1722.9514
Zero-point vibrational energy (Hartree): 0.157492
Internal energy at 0 K (Hartree): -456.367649
Internal energy at 298.15 K (Hartree): -456.357351
Enthalpy at 298.15 K (Hartree): -456.356407
Free energy at 298.15 K (Hartree): -456.403835
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -1778.472830111
Atomization energy at 298.15 K (kcal/mol): -1788.89638211
Atomization enthalpy at 298.15 K (kcal/mol): -1799.565290128
Atomization free energy at 298.15 K (kcal/mol): -1651.052735098