Molecule SMILES: CCC1CN(C)C(=O)C1
Rotational constants A, B, C (GHz): 3.3646, 0.98656, 0.79421
Dipole moment mu (Debye): 3.7307
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1496.7123
Zero-point vibrational energy (Hartree): 0.194816
Internal energy at 0 K (Hartree): -404.409611
Internal energy at 298.15 K (Hartree): -404.399886
Enthalpy at 298.15 K (Hartree): -404.398942
Free energy at 298.15 K (Hartree): -404.44442
Heat capacity at 298.15 K (cal/mol K): 35.493
Atomization energy at 0 K (kcal/mol): -2089.741766962
Atomization energy at 298.15 K (kcal/mol): -2103.191794868
Atomization enthalpy at 298.15 K (kcal/mol): -2115.639690901
Atomization free energy at 298.15 K (kcal/mol): -1941.965279989