Molecule SMILES: CC(C=O)N=COC=O
Rotational constants A, B, C (GHz): 4.38173, 0.67451, 0.60739
Dipole moment mu (Debye): 2.8341
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1731.7438
Zero-point vibrational energy (Hartree): 0.120213
Internal energy at 0 K (Hartree): -475.04717
Internal energy at 298.15 K (Hartree): -475.037383
Enthalpy at 298.15 K (Hartree): -475.036438
Free energy at 298.15 K (Hartree): -475.08336
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1589.982931709
Atomization energy at 298.15 K (kcal/mol): -1598.061482575
Atomization enthalpy at 298.15 K (kcal/mol): -1606.950775069
Atomization free energy at 298.15 K (kcal/mol): -1482.673872637