Molecule SMILES: OC(CN1CC1)C1CC1
Rotational constants A, B, C (GHz): 4.48579, 0.80724, 0.75962
Dipole moment mu (Debye): 2.052
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1580.2664
Zero-point vibrational energy (Hartree): 0.193438
Internal energy at 0 K (Hartree): -404.294078
Internal energy at 298.15 K (Hartree): -404.284512
Enthalpy at 298.15 K (Hartree): -404.283568
Free energy at 298.15 K (Hartree): -404.329151
Heat capacity at 298.15 K (cal/mol K): 35.873
Atomization energy at 0 K (kcal/mol): -2017.243769665
Atomization energy at 298.15 K (kcal/mol): -2030.7935715021
Atomization enthalpy at 298.15 K (kcal/mol): -2043.241467535
Atomization free energy at 298.15 K (kcal/mol): -1869.6329450681