Molecule SMILES: CC(=O)N(C=N)C=O
Rotational constants A, B, C (GHz): 3.19348, 1.75501, 1.14894
Dipole moment mu (Debye): 2.8041
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 977.0863
Zero-point vibrational energy (Hartree): 0.105413
Internal energy at 0 K (Hartree): -415.900481
Internal energy at 298.15 K (Hartree): -415.892058
Enthalpy at 298.15 K (Hartree): -415.891113
Free energy at 298.15 K (Hartree): -415.934323
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1389.853996375
Atomization energy at 298.15 K (kcal/mol): -1397.01073652
Atomization enthalpy at 298.15 K (kcal/mol): -1404.714664513
Atomization free energy at 298.15 K (kcal/mol): -1296.832062215