Molecule SMILES: N=COCC(=O)NC=O
Rotational constants A, B, C (GHz): 5.2249, 0.74301, 0.6643
Dipole moment mu (Debye): 6.0986
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1586.3864
Zero-point vibrational energy (Hartree): 0.110635
Internal energy at 0 K (Hartree): -491.112639
Internal energy at 298.15 K (Hartree): -491.103266
Enthalpy at 298.15 K (Hartree): -491.102322
Free energy at 298.15 K (Hartree): -491.14861
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1482.4611470861
Atomization energy at 298.15 K (kcal/mol): -1489.910306425
Atomization enthalpy at 298.15 K (kcal/mol): -1498.207230423
Atomization free energy at 298.15 K (kcal/mol): -1381.3920375101