Molecule SMILES: CC(C)N1CC2(O)CC12
Rotational constants A, B, C (GHz): 3.57151, 1.05864, 0.91649
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1355.5179
Zero-point vibrational energy (Hartree): 0.192384
Internal energy at 0 K (Hartree): -404.3002
Internal energy at 298.15 K (Hartree): -404.290625
Enthalpy at 298.15 K (Hartree): -404.289681
Free energy at 298.15 K (Hartree): -404.334092
Heat capacity at 298.15 K (cal/mol K): 37.021
Atomization energy at 0 K (kcal/mol): -2021.0853797631
Atomization energy at 298.15 K (kcal/mol): -2034.629534019
Atomization enthalpy at 298.15 K (kcal/mol): -2047.077430052
Atomization free energy at 298.15 K (kcal/mol): -1872.733467037