Molecule SMILES: CC12CCOCC1(C)N2
Rotational constants A, B, C (GHz): 2.28573, 1.72215, 1.19942
Dipole moment mu (Debye): 2.1254
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1129.6936
Zero-point vibrational energy (Hartree): 0.19515
Internal energy at 0 K (Hartree): -404.339727
Internal energy at 298.15 K (Hartree): -404.330875
Enthalpy at 298.15 K (Hartree): -404.329931
Free energy at 298.15 K (Hartree): -404.372518
Heat capacity at 298.15 K (cal/mol K): 34.99
Atomization energy at 0 K (kcal/mol): -2045.888928006
Atomization energy at 298.15 K (kcal/mol): -2059.886771269
Atomization enthalpy at 298.15 K (kcal/mol): -2072.334667302
Atomization free energy at 298.15 K (kcal/mol): -1896.846127871