Molecule SMILES: CC(C)CC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.55054, 0.84456, 0.76089
Dipole moment mu (Debye): 2.8945
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1605.5343
Zero-point vibrational energy (Hartree): 0.192239
Internal energy at 0 K (Hartree): -404.35939
Internal energy at 298.15 K (Hartree): -404.349069
Enthalpy at 298.15 K (Hartree): -404.348124
Free energy at 298.15 K (Hartree): -404.395804
Heat capacity at 298.15 K (cal/mol K): 37.139
Atomization energy at 0 K (kcal/mol): -2058.2276374731
Atomization energy at 298.15 K (kcal/mol): -2071.303670015
Atomization enthalpy at 298.15 K (kcal/mol): -2083.750938539
Atomization free energy at 298.15 K (kcal/mol): -1911.4583024451