Molecule SMILES: CC1CN(C1)CC(=O)C
Rotational constants A, B, C (GHz): 3.71502, 0.82966, 0.77652
Dipole moment mu (Debye): 3.0151
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1567.5547
Zero-point vibrational energy (Hartree): 0.19193
Internal energy at 0 K (Hartree): -404.346324
Internal energy at 298.15 K (Hartree): -404.336133
Enthalpy at 298.15 K (Hartree): -404.335188
Free energy at 298.15 K (Hartree): -404.382615
Heat capacity at 298.15 K (cal/mol K): 36.506
Atomization energy at 0 K (kcal/mol): -2050.028604879
Atomization energy at 298.15 K (kcal/mol): -2063.1862135911
Atomization enthalpy at 298.15 K (kcal/mol): -2075.633482115
Atomization free energy at 298.15 K (kcal/mol): -1903.182086244