Molecule SMILES: CC1CC(C)(C)C(=O)N1
Rotational constants A, B, C (GHz): 2.32661, 1.43009, 1.17913
Dipole moment mu (Debye): 3.6416
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1193.2165
Zero-point vibrational energy (Hartree): 0.19415
Internal energy at 0 K (Hartree): -404.415469
Internal energy at 298.15 K (Hartree): -404.405748
Enthalpy at 298.15 K (Hartree): -404.404804
Free energy at 298.15 K (Hartree): -404.449642
Heat capacity at 298.15 K (cal/mol K): 37.015
Atomization energy at 0 K (kcal/mol): -2093.4177146841
Atomization energy at 298.15 K (kcal/mol): -2106.8702526261
Atomization enthalpy at 298.15 K (kcal/mol): -2119.318148659
Atomization free energy at 298.15 K (kcal/mol): -1945.2421319871