Molecule SMILES: CC(=N)NC(=O)OC=N
Rotational constants A, B, C (GHz): 4.90907, 0.7814, 0.67694
Dipole moment mu (Debye): 1.8294
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1596.9048
Zero-point vibrational energy (Hartree): 0.12343
Internal energy at 0 K (Hartree): -471.25772
Internal energy at 298.15 K (Hartree): -471.248277
Enthalpy at 298.15 K (Hartree): -471.247333
Free energy at 298.15 K (Hartree): -471.292945
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1561.22984182
Atomization energy at 298.15 K (kcal/mol): -1569.523628273
Atomization enthalpy at 298.15 K (kcal/mol): -1578.413548276
Atomization free energy at 298.15 K (kcal/mol): -1452.955046397