Molecule SMILES: C(C(=O)N)N=COC=O
Rotational constants A, B, C (GHz): 5.49608, 0.65213, 0.59857
Dipole moment mu (Debye): 5.9519
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1741.8875
Zero-point vibrational energy (Hartree): 0.110141
Internal energy at 0 K (Hartree): -491.126908
Internal energy at 298.15 K (Hartree): -491.117222
Enthalpy at 298.15 K (Hartree): -491.116278
Free energy at 298.15 K (Hartree): -491.163043
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1491.415073007
Atomization energy at 298.15 K (kcal/mol): -1498.667822029
Atomization enthalpy at 298.15 K (kcal/mol): -1506.964746027
Atomization free energy at 298.15 K (kcal/mol): -1390.448874907