Molecule SMILES: CN1CCC(=O)CC1
Rotational constants A, B, C (GHz): 4.3159, 1.4952, 1.20005
Dipole moment mu (Debye): 2.9239
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1025.0312
Zero-point vibrational energy (Hartree): 0.166703
Internal energy at 0 K (Hartree): -365.086728
Internal energy at 298.15 K (Hartree): -365.078945
Enthalpy at 298.15 K (Hartree): -365.078001
Free energy at 298.15 K (Hartree): -365.118765
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1791.320449377
Atomization energy at 298.15 K (kcal/mol): -1803.32281402
Atomization enthalpy at 298.15 K (kcal/mol): -1813.992349547
Atomization free energy at 298.15 K (kcal/mol): -1664.302587633