Molecule SMILES: C1COCOC(=O)N1
Rotational constants A, B, C (GHz): 3.79185, 1.93363, 1.3696
Dipole moment mu (Debye): 4.3098
Isotropic polarizability alpha (Bohr^3): 57.75
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 860.1887
Zero-point vibrational energy (Hartree): 0.121638
Internal energy at 0 K (Hartree): -436.972073
Internal energy at 298.15 K (Hartree): -436.965282
Enthalpy at 298.15 K (Hartree): -436.964338
Free energy at 298.15 K (Hartree): -437.003294
Heat capacity at 298.15 K (cal/mol K): 25.323
Atomization energy at 0 K (kcal/mol): -1446.7069392841
Atomization energy at 298.15 K (kcal/mol): -1455.776326861
Atomization enthalpy at 298.15 K (kcal/mol): -1464.073878368
Atomization free energy at 298.15 K (kcal/mol): -1345.406906396