Molecule SMILES: CC(=O)N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.21386, 1.58128, 0.99879
Dipole moment mu (Debye): 3.2008
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1145.3996
Zero-point vibrational energy (Hartree): 0.110807
Internal energy at 0 K (Hartree): -491.164485
Internal energy at 298.15 K (Hartree): -491.155359
Enthalpy at 298.15 K (Hartree): -491.154415
Free energy at 298.15 K (Hartree): -491.199108
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1514.9949787001
Atomization energy at 298.15 K (kcal/mol): -1522.599132762
Atomization enthalpy at 298.15 K (kcal/mol): -1530.89605676
Atomization free energy at 298.15 K (kcal/mol): -1413.079986992