Molecule SMILES: CC(O)C1OC1C1CN1
Rotational constants A, B, C (GHz): 3.01803, 1.01855, 0.97837
Dipole moment mu (Debye): 0.8052
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1331.1958
Zero-point vibrational energy (Hartree): 0.169812
Internal energy at 0 K (Hartree): -440.230226
Internal energy at 298.15 K (Hartree): -440.220689
Enthalpy at 298.15 K (Hartree): -440.219745
Free energy at 298.15 K (Hartree): -440.265164
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -1840.8428321481
Atomization energy at 298.15 K (kcal/mol): -1852.633098749
Atomization enthalpy at 298.15 K (kcal/mol): -1863.895002772
Atomization free energy at 298.15 K (kcal/mol): -1706.2622319361