Molecule SMILES: CCN1C(C)C11COC1
Rotational constants A, B, C (GHz): 1.97913, 1.43759, 1.03951
Dipole moment mu (Debye): 2.053
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1282.3128
Zero-point vibrational energy (Hartree): 0.192531
Internal energy at 0 K (Hartree): -404.297399
Internal energy at 298.15 K (Hartree): -404.287573
Enthalpy at 298.15 K (Hartree): -404.286629
Free energy at 298.15 K (Hartree): -404.332295
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -2019.327727054
Atomization energy at 298.15 K (kcal/mol): -2032.7143765511
Atomization enthalpy at 298.15 K (kcal/mol): -2045.162272584
Atomization free energy at 298.15 K (kcal/mol): -1871.605833364