Molecule SMILES: CCN1C2COC(C)C12
Rotational constants A, B, C (GHz): 2.49487, 1.36383, 1.19387
Dipole moment mu (Debye): 0.6399
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1195.9645
Zero-point vibrational energy (Hartree): 0.194552
Internal energy at 0 K (Hartree): -404.327867
Internal energy at 298.15 K (Hartree): -404.318882
Enthalpy at 298.15 K (Hartree): -404.317938
Free energy at 298.15 K (Hartree): -404.361315
Heat capacity at 298.15 K (cal/mol K): 34.451
Atomization energy at 0 K (kcal/mol): -2038.4466712661
Atomization energy at 298.15 K (kcal/mol): -2052.361055832
Atomization enthalpy at 298.15 K (kcal/mol): -2064.808951865
Atomization free energy at 298.15 K (kcal/mol): -1889.816144544