Molecule SMILES: C(C=O)N=COC=O
Rotational constants A, B, C (GHz): 12.05749, 0.63791, 0.63378
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1629.2923
Zero-point vibrational energy (Hartree): 0.091881
Internal energy at 0 K (Hartree): -435.753486
Internal energy at 298.15 K (Hartree): -435.745022
Enthalpy at 298.15 K (Hartree): -435.744077
Free energy at 298.15 K (Hartree): -435.787922
Heat capacity at 298.15 K (cal/mol K): 27.311
Atomization energy at 0 K (kcal/mol): -1309.884249415
Atomization energy at 298.15 K (kcal/mol): -1316.1267089471
Atomization enthalpy at 298.15 K (kcal/mol): -1323.237640935
Atomization free energy at 298.15 K (kcal/mol): -1223.972619734