Molecule SMILES: CC(O)C12CN1CC2O
Rotational constants A, B, C (GHz): 2.33914, 1.42305, 1.20621
Dipole moment mu (Debye): 2.3998
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1142.2135
Zero-point vibrational energy (Hartree): 0.169629
Internal energy at 0 K (Hartree): -440.232433
Internal energy at 298.15 K (Hartree): -440.223023
Enthalpy at 298.15 K (Hartree): -440.222078
Free energy at 298.15 K (Hartree): -440.266665
Heat capacity at 298.15 K (cal/mol K): 35.423
Atomization energy at 0 K (kcal/mol): -1842.2277445111
Atomization energy at 298.15 K (kcal/mol): -1854.097704755
Atomization enthalpy at 298.15 K (kcal/mol): -1865.358981269
Atomization free energy at 298.15 K (kcal/mol): -1707.2041229451