Molecule SMILES: C1C(=O)COC(=O)N1
Rotational constants A, B, C (GHz): 5.08041, 1.61268, 1.27357
Dipole moment mu (Debye): 2.5961
Isotropic polarizability alpha (Bohr^3): 54.55
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 875.0924
Zero-point vibrational energy (Hartree): 0.096543
Internal energy at 0 K (Hartree): -435.791971
Internal energy at 298.15 K (Hartree): -435.785149
Enthalpy at 298.15 K (Hartree): -435.784205
Free energy at 298.15 K (Hartree): -435.823577
Heat capacity at 298.15 K (cal/mol K): 24.574
Atomization energy at 0 K (kcal/mol): -1334.03393328
Atomization energy at 298.15 K (kcal/mol): -1341.30676259
Atomization enthalpy at 298.15 K (kcal/mol): -1348.418322087
Atomization free energy at 298.15 K (kcal/mol): -1246.346453129