Molecule SMILES: CC1(CCC1)C(=O)NC
Rotational constants A, B, C (GHz): 2.89798, 1.06739, 1.02598
Dipole moment mu (Debye): 3.3283
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1338.4437
Zero-point vibrational energy (Hartree): 0.193342
Internal energy at 0 K (Hartree): -404.377902
Internal energy at 298.15 K (Hartree): -404.367589
Enthalpy at 298.15 K (Hartree): -404.366645
Free energy at 298.15 K (Hartree): -404.413876
Heat capacity at 298.15 K (cal/mol K): 37.234
Atomization energy at 0 K (kcal/mol): -2069.844084081
Atomization energy at 298.15 K (kcal/mol): -2082.925136695
Atomization enthalpy at 298.15 K (kcal/mol): -2095.373032728
Atomization free energy at 298.15 K (kcal/mol): -1922.798645093