Molecule SMILES: CC1(C)N2CC11OCC21
Rotational constants A, B, C (GHz): 2.57987, 1.78835, 1.49801
Dipole moment mu (Debye): 0.282
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 989.223
Zero-point vibrational energy (Hartree): 0.169827
Internal energy at 0 K (Hartree): -402.967257
Internal energy at 298.15 K (Hartree): -402.959188
Enthalpy at 298.15 K (Hartree): -402.958243
Free energy at 298.15 K (Hartree): -402.999055
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1812.5032706901
Atomization energy at 298.15 K (kcal/mol): -1825.215348012
Atomization enthalpy at 298.15 K (kcal/mol): -1836.476624526
Atomization free energy at 298.15 K (kcal/mol): -1676.20831589