Molecule SMILES: N=COC(=O)NCC=O
Rotational constants A, B, C (GHz): 6.39744, 0.61687, 0.58865
Dipole moment mu (Debye): 0.9748
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1786.8047
Zero-point vibrational energy (Hartree): 0.11037
Internal energy at 0 K (Hartree): -491.126226
Internal energy at 298.15 K (Hartree): -491.116689
Enthalpy at 298.15 K (Hartree): -491.115745
Free energy at 298.15 K (Hartree): -491.162655
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1490.987111869
Atomization energy at 298.15 K (kcal/mol): -1498.333359732
Atomization enthalpy at 298.15 K (kcal/mol): -1506.63028373
Atomization free energy at 298.15 K (kcal/mol): -1390.205401415