Molecule SMILES: CC1CC(C)C(=O)N1C
Rotational constants A, B, C (GHz): 1.98145, 1.70147, 1.09398
Dipole moment mu (Debye): 3.5917
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1212.1216
Zero-point vibrational energy (Hartree): 0.194519
Internal energy at 0 K (Hartree): -404.411709
Internal energy at 298.15 K (Hartree): -404.401854
Enthalpy at 298.15 K (Hartree): -404.40091
Free energy at 298.15 K (Hartree): -404.446768
Heat capacity at 298.15 K (cal/mol K): 36.136
Atomization energy at 0 K (kcal/mol): -2091.058280844
Atomization energy at 298.15 K (kcal/mol): -2104.4267325801
Atomization enthalpy at 298.15 K (kcal/mol): -2116.874628613
Atomization free energy at 298.15 K (kcal/mol): -1943.4386711211