Molecule SMILES: CC1CC(C)NC(=O)C1
Rotational constants A, B, C (GHz): 1.80488, 1.5977, 0.89498
Dipole moment mu (Debye): 3.9353
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1349.5065
Zero-point vibrational energy (Hartree): 0.195451
Internal energy at 0 K (Hartree): -404.415617
Internal energy at 298.15 K (Hartree): -404.406348
Enthalpy at 298.15 K (Hartree): -404.405403
Free energy at 298.15 K (Hartree): -404.449504
Heat capacity at 298.15 K (cal/mol K): 35.568
Atomization energy at 0 K (kcal/mol): -2093.510586016
Atomization energy at 298.15 K (kcal/mol): -2107.246758026
Atomization enthalpy at 298.15 K (kcal/mol): -2119.69402655
Atomization free energy at 298.15 K (kcal/mol): -1945.1555357451