Molecule SMILES: CC(=O)C(=N)NC(=O)N
Rotational constants A, B, C (GHz): 3.59011, 0.9895, 0.77977
Dipole moment mu (Debye): 3.0036
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1398.2513
Zero-point vibrational energy (Hartree): 0.12331
Internal energy at 0 K (Hartree): -471.279085
Internal energy at 298.15 K (Hartree): -471.269446
Enthalpy at 298.15 K (Hartree): -471.268502
Free energy at 298.15 K (Hartree): -471.314449
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1574.636571605
Atomization energy at 298.15 K (kcal/mol): -1582.807366294
Atomization enthalpy at 298.15 K (kcal/mol): -1591.697286297
Atomization free energy at 298.15 K (kcal/mol): -1466.4489999331