Molecule SMILES: CC(C)(CO)N1CC1
Rotational constants A, B, C (GHz): 3.38012, 1.42632, 1.32164
Dipole moment mu (Debye): 1.0815
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1051.505
Zero-point vibrational energy (Hartree): 0.18651
Internal energy at 0 K (Hartree): -366.226904
Internal energy at 298.15 K (Hartree): -366.217401
Enthalpy at 298.15 K (Hartree): -366.216457
Free energy at 298.15 K (Hartree): -366.260705
Heat capacity at 298.15 K (cal/mol K): 35.591
Atomization energy at 0 K (kcal/mol): -1878.939531047
Atomization energy at 298.15 K (kcal/mol): -1891.639685698
Atomization enthalpy at 298.15 K (kcal/mol): -1903.495213235
Atomization free energy at 298.15 K (kcal/mol): -1739.657633407