Molecule SMILES: CN1CC(C1)OC2CC2
Rotational constants A, B, C (GHz): 4.67605, 0.79927, 0.74513
Dipole moment mu (Debye): 0.7348
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1611.5814
Zero-point vibrational energy (Hartree): 0.193181
Internal energy at 0 K (Hartree): -404.29354
Internal energy at 298.15 K (Hartree): -404.284181
Enthalpy at 298.15 K (Hartree): -404.283237
Free energy at 298.15 K (Hartree): -404.328595
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -2016.906169823
Atomization energy at 298.15 K (kcal/mol): -2030.585866023
Atomization enthalpy at 298.15 K (kcal/mol): -2043.033762056
Atomization free energy at 298.15 K (kcal/mol): -1869.284050064