Molecule SMILES: COC1CCN2C(C)C12
Rotational constants A, B, C (GHz): 2.62887, 1.34053, 1.16001
Dipole moment mu (Debye): 1.8304
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1196.2956
Zero-point vibrational energy (Hartree): 0.194634
Internal energy at 0 K (Hartree): -404.317906
Internal energy at 298.15 K (Hartree): -404.308639
Enthalpy at 298.15 K (Hartree): -404.307695
Free energy at 298.15 K (Hartree): -404.352106
Heat capacity at 298.15 K (cal/mol K): 34.507
Atomization energy at 0 K (kcal/mol): -2032.196054117
Atomization energy at 298.15 K (kcal/mol): -2045.933481145
Atomization enthalpy at 298.15 K (kcal/mol): -2058.381377178
Atomization free energy at 298.15 K (kcal/mol): -1884.037414163