Molecule SMILES: C(C=O)NC(=O)C=O
Rotational constants A, B, C (GHz): 4.63511, 0.99986, 0.8686
Dipole moment mu (Debye): 1.4014
Isotropic polarizability alpha (Bohr^3): 57.91
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1226.8773
Zero-point vibrational energy (Hartree): 0.092949
Internal energy at 0 K (Hartree): -435.774192
Internal energy at 298.15 K (Hartree): -435.765827
Enthalpy at 298.15 K (Hartree): -435.764882
Free energy at 298.15 K (Hartree): -435.808644
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1322.8774507691
Atomization energy at 298.15 K (kcal/mol): -1329.182033692
Atomization enthalpy at 298.15 K (kcal/mol): -1336.29296568
Atomization free energy at 298.15 K (kcal/mol): -1236.975861232