Molecule SMILES: CC1(CCN2CC2)CO1
Rotational constants A, B, C (GHz): 3.87156, 0.77737, 0.71954
Dipole moment mu (Debye): 0.6808
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1653.004
Zero-point vibrational energy (Hartree): 0.192651
Internal energy at 0 K (Hartree): -404.298123
Internal energy at 298.15 K (Hartree): -404.288401
Enthalpy at 298.15 K (Hartree): -404.287457
Free energy at 298.15 K (Hartree): -404.333642
Heat capacity at 298.15 K (cal/mol K): 35.844
Atomization energy at 0 K (kcal/mol): -2019.78204357
Atomization energy at 298.15 K (kcal/mol): -2033.2339540031
Atomization enthalpy at 298.15 K (kcal/mol): -2045.681850036
Atomization free energy at 298.15 K (kcal/mol): -1872.451087987