Molecule SMILES: CCNC(=O)OC=NC
Rotational constants A, B, C (GHz): 6.09744, 0.60555, 0.58098
Dipole moment mu (Debye): 2.0027
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1975.1558
Zero-point vibrational energy (Hartree): 0.157235
Internal energy at 0 K (Hartree): -456.392198
Internal energy at 298.15 K (Hartree): -456.38164
Enthalpy at 298.15 K (Hartree): -456.380696
Free energy at 298.15 K (Hartree): -456.429748
Heat capacity at 298.15 K (cal/mol K): 35.82
Atomization energy at 0 K (kcal/mol): -1793.8775485521
Atomization energy at 298.15 K (kcal/mol): -1804.137948211
Atomization enthalpy at 298.15 K (kcal/mol): -1814.806856229
Atomization free energy at 298.15 K (kcal/mol): -1667.313375815