Molecule SMILES: CC1OCC(C)N2CC12
Rotational constants A, B, C (GHz): 2.82397, 1.46242, 1.16711
Dipole moment mu (Debye): 0.4752
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1156.7666
Zero-point vibrational energy (Hartree): 0.195232
Internal energy at 0 K (Hartree): -404.327694
Internal energy at 298.15 K (Hartree): -404.319028
Enthalpy at 298.15 K (Hartree): -404.318084
Free energy at 298.15 K (Hartree): -404.360767
Heat capacity at 298.15 K (cal/mol K): 34.124
Atomization energy at 0 K (kcal/mol): -2038.3381122091
Atomization energy at 298.15 K (kcal/mol): -2052.452672146
Atomization enthalpy at 298.15 K (kcal/mol): -2064.900568179
Atomization free energy at 298.15 K (kcal/mol): -1889.472269612