Molecule SMILES: CNC(C=O)C(=O)OC
Rotational constants A, B, C (GHz): 2.88497, 1.01342, 0.87136
Dipole moment mu (Debye): 2.7824
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1393.3942
Zero-point vibrational energy (Hartree): 0.144277
Internal energy at 0 K (Hartree): -476.243336
Internal energy at 298.15 K (Hartree): -476.232784
Enthalpy at 298.15 K (Hartree): -476.23184
Free energy at 298.15 K (Hartree): -476.280098
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -1712.7362422891
Atomization energy at 298.15 K (kcal/mol): -1722.111854258
Atomization enthalpy at 298.15 K (kcal/mol): -1732.187766271
Atomization free energy at 298.15 K (kcal/mol): -1592.415156593