Molecule SMILES: COC(=O)CN1CCC1
Rotational constants A, B, C (GHz): 5.34505, 0.78864, 0.71418
Dipole moment mu (Debye): 1.7151
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1610.5282
Zero-point vibrational energy (Hartree): 0.169907
Internal energy at 0 K (Hartree): -440.287566
Internal energy at 298.15 K (Hartree): -440.277943
Enthalpy at 298.15 K (Hartree): -440.276999
Free energy at 298.15 K (Hartree): -440.323302
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1876.8241982081
Atomization energy at 298.15 K (kcal/mol): -1888.560499035
Atomization enthalpy at 298.15 K (kcal/mol): -1899.822403058
Atomization free energy at 298.15 K (kcal/mol): -1742.744350178