Molecule SMILES: C1COC(=O)N1C=O
Rotational constants A, B, C (GHz): 3.81405, 1.95251, 1.32222
Dipole moment mu (Debye): 6.6795
Isotropic polarizability alpha (Bohr^3): 55.87
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 855.1001
Zero-point vibrational energy (Hartree): 0.096564
Internal energy at 0 K (Hartree): -435.799883
Internal energy at 298.15 K (Hartree): -435.792902
Enthalpy at 298.15 K (Hartree): -435.791958
Free energy at 298.15 K (Hartree): -435.831677
Heat capacity at 298.15 K (cal/mol K): 24.024
Atomization energy at 0 K (kcal/mol): -1338.9987844881
Atomization energy at 298.15 K (kcal/mol): -1346.171839867
Atomization enthalpy at 298.15 K (kcal/mol): -1353.283399364
Atomization free energy at 298.15 K (kcal/mol): -1251.429276029