Molecule SMILES: CN1CC1C1(O)CCC1
Rotational constants A, B, C (GHz): 2.88161, 1.19155, 1.16283
Dipole moment mu (Debye): 2.3016
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1220.7401
Zero-point vibrational energy (Hartree): 0.193227
Internal energy at 0 K (Hartree): -404.300321
Internal energy at 298.15 K (Hartree): -404.290901
Enthalpy at 298.15 K (Hartree): -404.289957
Free energy at 298.15 K (Hartree): -404.334242
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -2021.161308352
Atomization energy at 298.15 K (kcal/mol): -2034.8027265031
Atomization enthalpy at 298.15 K (kcal/mol): -2047.250622536
Atomization free energy at 298.15 K (kcal/mol): -1872.827593387