Molecule SMILES: CC(O)CCN1CC1C
Rotational constants A, B, C (GHz): 3.74365, 0.66946, 0.60819
Dipole moment mu (Debye): 0.8922
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1928.6732
Zero-point vibrational energy (Hartree): 0.215052
Internal energy at 0 K (Hartree): -405.521905
Internal energy at 298.15 K (Hartree): -405.510946
Enthalpy at 298.15 K (Hartree): -405.510002
Free energy at 298.15 K (Hartree): -405.558764
Heat capacity at 298.15 K (cal/mol K): 39.979
Atomization energy at 0 K (kcal/mol): -2159.8646426941
Atomization energy at 298.15 K (kcal/mol): -2174.317429982
Atomization enthalpy at 298.15 K (kcal/mol): -2187.951318025
Atomization free energy at 298.15 K (kcal/mol): -2000.003587399