Molecule SMILES: C1CCC(=O)NCC1
Rotational constants A, B, C (GHz): 3.15518, 1.8499, 1.29494
Dipole moment mu (Debye): 3.8603
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 969.7581
Zero-point vibrational energy (Hartree): 0.168745
Internal energy at 0 K (Hartree): -365.116724
Internal energy at 298.15 K (Hartree): -365.109196
Enthalpy at 298.15 K (Hartree): -365.108252
Free energy at 298.15 K (Hartree): -365.148586
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1810.143209341
Atomization energy at 298.15 K (kcal/mol): -1822.305588779
Atomization enthalpy at 298.15 K (kcal/mol): -1832.975124306
Atomization free energy at 298.15 K (kcal/mol): -1683.0155335221