Molecule SMILES: CC(=N)OC(=O)NC=O
Rotational constants A, B, C (GHz): 4.06387, 0.94616, 0.77113
Dipole moment mu (Debye): 6.9602
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1400.9558
Zero-point vibrational energy (Hartree): 0.110428
Internal energy at 0 K (Hartree): -491.150274
Internal energy at 298.15 K (Hartree): -491.141081
Enthalpy at 298.15 K (Hartree): -491.140137
Free energy at 298.15 K (Hartree): -491.185503
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1506.0774483011
Atomization energy at 298.15 K (kcal/mol): -1513.63955926
Atomization enthalpy at 298.15 K (kcal/mol): -1521.936483258
Atomization free energy at 298.15 K (kcal/mol): -1404.542727047