Molecule SMILES: NC(CC(N)=O)C(N)=O
Rotational constants A, B, C (GHz): 2.63937, 1.09372, 0.87498
Dipole moment mu (Debye): 4.0336
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1329.5307
Zero-point vibrational energy (Hartree): 0.147836
Internal energy at 0 K (Hartree): -472.473449
Internal energy at 298.15 K (Hartree): -472.463351
Enthalpy at 298.15 K (Hartree): -472.462407
Free energy at 298.15 K (Hartree): -472.509302
Heat capacity at 298.15 K (cal/mol K): 36.394
Atomization energy at 0 K (kcal/mol): -1696.2591109671
Atomization energy at 298.15 K (kcal/mol): -1705.918984513
Atomization enthalpy at 298.15 K (kcal/mol): -1715.994896526
Atomization free energy at 298.15 K (kcal/mol): -1575.007429424