Molecule SMILES: CCC1C2CC(O)CN12
Rotational constants A, B, C (GHz): 2.29344, 1.39751, 1.16847
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1198.8407
Zero-point vibrational energy (Hartree): 0.195268
Internal energy at 0 K (Hartree): -404.328543
Internal energy at 298.15 K (Hartree): -404.31951
Enthalpy at 298.15 K (Hartree): -404.318565
Free energy at 298.15 K (Hartree): -404.362346
Heat capacity at 298.15 K (cal/mol K): 34.726
Atomization energy at 0 K (kcal/mol): -2038.8708673501
Atomization energy at 298.15 K (kcal/mol): -2052.7551314841
Atomization enthalpy at 298.15 K (kcal/mol): -2065.202400008
Atomization free energy at 298.15 K (kcal/mol): -1890.4631063231