Molecule SMILES: COC(=O)N1CCC1
Rotational constants A, B, C (GHz): 5.0123, 1.34513, 1.09536
Dipole moment mu (Debye): 2.6004
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1084.9144
Zero-point vibrational energy (Hartree): 0.142317
Internal energy at 0 K (Hartree): -401.022915
Internal energy at 298.15 K (Hartree): -401.014374
Enthalpy at 298.15 K (Hartree): -401.013429
Free energy at 298.15 K (Hartree): -401.05689
Heat capacity at 298.15 K (cal/mol K): 28.799
Atomization energy at 0 K (kcal/mol): -1614.9439847111
Atomization energy at 298.15 K (kcal/mol): -1624.692964535
Atomization enthalpy at 298.15 K (kcal/mol): -1634.175880543
Atomization free energy at 298.15 K (kcal/mol): -1502.257173509