Molecule SMILES: CC1CN2CC11OCC21
Rotational constants A, B, C (GHz): 2.48085, 1.88366, 1.46238
Dipole moment mu (Debye): 0.8482
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 985.7137
Zero-point vibrational energy (Hartree): 0.172387
Internal energy at 0 K (Hartree): -403.000726
Internal energy at 298.15 K (Hartree): -402.993317
Enthalpy at 298.15 K (Hartree): -402.992373
Free energy at 298.15 K (Hartree): -403.032026
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1833.505369411
Atomization energy at 298.15 K (kcal/mol): -1846.631602673
Atomization enthalpy at 298.15 K (kcal/mol): -1857.893506696
Atomization free energy at 298.15 K (kcal/mol): -1696.897915129