Molecule SMILES: CC1CN(C)C(=O)C1
Rotational constants A, B, C (GHz): 3.61741, 1.61354, 1.17275
Dipole moment mu (Debye): 3.6886
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1050.4607
Zero-point vibrational energy (Hartree): 0.166298
Internal energy at 0 K (Hartree): -365.12165
Internal energy at 298.15 K (Hartree): -365.11326
Enthalpy at 298.15 K (Hartree): -365.112316
Free energy at 298.15 K (Hartree): -365.154406
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1813.234318675
Atomization energy at 298.15 K (kcal/mol): -1824.8557853551
Atomization enthalpy at 298.15 K (kcal/mol): -1835.525320882
Atomization free energy at 298.15 K (kcal/mol): -1686.667635902