Molecule SMILES: CC(=O)N(C=N)C(=O)C
Rotational constants A, B, C (GHz): 2.17161, 1.59544, 0.97144
Dipole moment mu (Debye): 1.98
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1193.8915
Zero-point vibrational energy (Hartree): 0.133524
Internal energy at 0 K (Hartree): -455.20422
Internal energy at 298.15 K (Hartree): -455.194508
Enthalpy at 298.15 K (Hartree): -455.193564
Free energy at 298.15 K (Hartree): -455.239499
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1676.262281664
Atomization energy at 298.15 K (kcal/mol): -1685.276448449
Atomization enthalpy at 298.15 K (kcal/mol): -1694.759364457
Atomization free energy at 298.15 K (kcal/mol): -1561.6439977601