Molecule SMILES: CN1CC2(C)OCC12C
Rotational constants A, B, C (GHz): 2.31327, 1.51601, 1.3935
Dipole moment mu (Debye): 2.2306
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1115.8344
Zero-point vibrational energy (Hartree): 0.19208
Internal energy at 0 K (Hartree): -404.310049
Internal energy at 298.15 K (Hartree): -404.30047
Enthalpy at 298.15 K (Hartree): -404.299525
Free energy at 298.15 K (Hartree): -404.343744
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -2027.265715904
Atomization energy at 298.15 K (kcal/mol): -2040.8073601241
Atomization enthalpy at 298.15 K (kcal/mol): -2053.254628648
Atomization free energy at 298.15 K (kcal/mol): -1878.790183905