Molecule SMILES: CCC1N(C)C11COC1
Rotational constants A, B, C (GHz): 2.92309, 1.06418, 0.95627
Dipole moment mu (Debye): 2.1194
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1363.6587
Zero-point vibrational energy (Hartree): 0.192695
Internal energy at 0 K (Hartree): -404.294089
Internal energy at 298.15 K (Hartree): -404.284274
Enthalpy at 298.15 K (Hartree): -404.283329
Free energy at 298.15 K (Hartree): -404.328915
Heat capacity at 298.15 K (cal/mol K): 35.888
Atomization energy at 0 K (kcal/mol): -2017.250672264
Atomization energy at 298.15 K (kcal/mol): -2030.64422436
Atomization enthalpy at 298.15 K (kcal/mol): -2043.091492884
Atomization free energy at 298.15 K (kcal/mol): -1869.484852944