Molecule SMILES: CC(=O)OC1CN(C1)C
Rotational constants A, B, C (GHz): 4.53885, 0.81413, 0.76825
Dipole moment mu (Debye): 2.1591
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1558.5701
Zero-point vibrational energy (Hartree): 0.168908
Internal energy at 0 K (Hartree): -440.297003
Internal energy at 298.15 K (Hartree): -440.287167
Enthalpy at 298.15 K (Hartree): -440.286223
Free energy at 298.15 K (Hartree): -440.333143
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -1882.7460006411
Atomization energy at 298.15 K (kcal/mol): -1894.3486420511
Atomization enthalpy at 298.15 K (kcal/mol): -1905.610546074
Atomization free energy at 298.15 K (kcal/mol): -1748.919666247