Molecule SMILES: CC(=O)NC(=O)OC=N
Rotational constants A, B, C (GHz): 4.91942, 0.77786, 0.67448
Dipole moment mu (Debye): 2.8181
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1585.6569
Zero-point vibrational energy (Hartree): 0.110445
Internal energy at 0 K (Hartree): -491.152085
Internal energy at 298.15 K (Hartree): -491.142509
Enthalpy at 298.15 K (Hartree): -491.141565
Free energy at 298.15 K (Hartree): -491.188028
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1507.2138671001
Atomization energy at 298.15 K (kcal/mol): -1514.535642112
Atomization enthalpy at 298.15 K (kcal/mol): -1522.83256611
Atomization free energy at 298.15 K (kcal/mol): -1406.127187272