Molecule SMILES: CN1CC(C1)OCC=O
Rotational constants A, B, C (GHz): 6.07311, 0.61412, 0.59814
Dipole moment mu (Debye): 2.2613
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1865.5665
Zero-point vibrational energy (Hartree): 0.167948
Internal energy at 0 K (Hartree): -440.249736
Internal energy at 298.15 K (Hartree): -440.239847
Enthalpy at 298.15 K (Hartree): -440.238902
Free energy at 298.15 K (Hartree): -440.286127
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1853.085532738
Atomization energy at 298.15 K (kcal/mol): -1864.654916171
Atomization enthalpy at 298.15 K (kcal/mol): -1875.916192685
Atomization free energy at 298.15 K (kcal/mol): -1719.416703103