Molecule SMILES: CC(O)CCN1CC1
Rotational constants A, B, C (GHz): 5.38645, 0.85931, 0.78141
Dipole moment mu (Debye): 1.0826
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1496.5188
Zero-point vibrational energy (Hartree): 0.187311
Internal energy at 0 K (Hartree): -366.231374
Internal energy at 298.15 K (Hartree): -366.221962
Enthalpy at 298.15 K (Hartree): -366.221018
Free energy at 298.15 K (Hartree): -366.266049
Heat capacity at 298.15 K (cal/mol K): 34.249
Atomization energy at 0 K (kcal/mol): -1881.7444962771
Atomization energy at 298.15 K (kcal/mol): -1894.501754247
Atomization enthalpy at 298.15 K (kcal/mol): -1906.357281784
Atomization free energy at 298.15 K (kcal/mol): -1743.011041503