Molecule SMILES: CC(=O)n1c(=O)ocn1
Rotational constants A, B, C (GHz): 2.93404, 1.62845, 1.05401
Dipole moment mu (Debye): 4.8369
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1039.9994
Zero-point vibrational energy (Hartree): 0.088594
Internal energy at 0 K (Hartree): -489.942827
Internal energy at 298.15 K (Hartree): -489.935095
Enthalpy at 298.15 K (Hartree): -489.934151
Free energy at 298.15 K (Hartree): -489.975731
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1376.245208692
Atomization energy at 298.15 K (kcal/mol): -1382.947004812
Atomization enthalpy at 298.15 K (kcal/mol): -1390.0579368
Atomization free energy at 298.15 K (kcal/mol): -1286.622490785