Molecule SMILES: CC(O)C1N2CC1(C)C2
Rotational constants A, B, C (GHz): 2.52299, 1.35514, 1.04776
Dipole moment mu (Debye): 1.1622
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1244.6287
Zero-point vibrational energy (Hartree): 0.193343
Internal energy at 0 K (Hartree): -404.272043
Internal energy at 298.15 K (Hartree): -404.262574
Enthalpy at 298.15 K (Hartree): -404.261629
Free energy at 298.15 K (Hartree): -404.306294
Heat capacity at 298.15 K (cal/mol K): 36.203
Atomization energy at 0 K (kcal/mol): -2003.41660885
Atomization energy at 298.15 K (kcal/mol): -2017.02727906
Atomization enthalpy at 298.15 K (kcal/mol): -2029.474547584
Atomization free energy at 298.15 K (kcal/mol): -1855.289971855