Molecule SMILES: N=C1CC(=O)NC(=O)N1
Rotational constants A, B, C (GHz): 2.00199, 1.89052, 0.98635
Dipole moment mu (Debye): 1.7943
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1099.9776
Zero-point vibrational energy (Hartree): 0.103426
Internal energy at 0 K (Hartree): -470.10496
Internal energy at 298.15 K (Hartree): -470.097451
Enthalpy at 298.15 K (Hartree): -470.096507
Free energy at 298.15 K (Hartree): -470.137675
Heat capacity at 298.15 K (cal/mol K): 27.826
Atomization energy at 0 K (kcal/mol): -1465.714186894
Atomization energy at 298.15 K (kcal/mol): -1473.444470265
Atomization enthalpy at 298.15 K (kcal/mol): -1481.148398258
Atomization free energy at 298.15 K (kcal/mol): -1369.235305653