Molecule SMILES: C(C=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 5.99179, 0.96539, 0.89897
Dipole moment mu (Debye): 4.2733
Isotropic polarizability alpha (Bohr^3): 58.44
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1208.3499
Zero-point vibrational energy (Hartree): 0.093024
Internal energy at 0 K (Hartree): -435.788225
Internal energy at 298.15 K (Hartree): -435.779879
Enthalpy at 298.15 K (Hartree): -435.778935
Free energy at 298.15 K (Hartree): -435.822862
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1331.6832845661
Atomization energy at 298.15 K (kcal/mol): -1337.99979016
Atomization enthalpy at 298.15 K (kcal/mol): -1345.111349657
Atomization free energy at 298.15 K (kcal/mol): -1245.897784194