Molecule SMILES: CNC(=O)CN(C)C=O
Rotational constants A, B, C (GHz): 4.3069, 0.75507, 0.74885
Dipole moment mu (Debye): 6.5564
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1591.2655
Zero-point vibrational energy (Hartree): 0.157658
Internal energy at 0 K (Hartree): -456.397434
Internal energy at 298.15 K (Hartree): -456.386765
Enthalpy at 298.15 K (Hartree): -456.385821
Free energy at 298.15 K (Hartree): -456.435071
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1797.163185676
Atomization energy at 298.15 K (kcal/mol): -1807.353931836
Atomization enthalpy at 298.15 K (kcal/mol): -1818.022839854
Atomization free energy at 298.15 K (kcal/mol): -1670.653606222