Molecule SMILES: C1CC1(CCN2CC2)O
Rotational constants A, B, C (GHz): 4.25538, 0.73581, 0.7142
Dipole moment mu (Debye): 1.3535
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1682.4736
Zero-point vibrational energy (Hartree): 0.19245
Internal energy at 0 K (Hartree): -404.294823
Internal energy at 298.15 K (Hartree): -404.284886
Enthalpy at 298.15 K (Hartree): -404.283941
Free energy at 298.15 K (Hartree): -404.33052
Heat capacity at 298.15 K (cal/mol K): 36.686
Atomization energy at 0 K (kcal/mol): -2017.71126387
Atomization energy at 298.15 K (kcal/mol): -2031.028259868
Atomization enthalpy at 298.15 K (kcal/mol): -2043.475528392
Atomization free energy at 298.15 K (kcal/mol): -1870.492004889