Molecule SMILES: N=C1CC2NC2C(=O)O1
Rotational constants A, B, C (GHz): 2.44501, 1.85489, 1.22882
Dipole moment mu (Debye): 4.1608
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 986.0705
Zero-point vibrational energy (Hartree): 0.114566
Internal energy at 0 K (Hartree): -453.96842
Internal energy at 298.15 K (Hartree): -453.961311
Enthalpy at 298.15 K (Hartree): -453.960367
Free energy at 298.15 K (Hartree): -454.00021
Heat capacity at 298.15 K (cal/mol K): 27.292
Atomization energy at 0 K (kcal/mol): -1528.638279378
Atomization energy at 298.15 K (kcal/mol): -1537.5087466021
Atomization enthalpy at 298.15 K (kcal/mol): -1545.8056706
Atomization free energy at 298.15 K (kcal/mol): -1425.201578345