Molecule SMILES: CC1(C)OCC2CC12
Rotational constants A, B, C (GHz): 3.14223, 2.03246, 1.77656
Dipole moment mu (Debye): 1.4378
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 871.1684
Zero-point vibrational energy (Hartree): 0.177373
Internal energy at 0 K (Hartree): -349.010217
Internal energy at 298.15 K (Hartree): -349.002479
Enthalpy at 298.15 K (Hartree): -349.001535
Free energy at 298.15 K (Hartree): -349.041463
Heat capacity at 298.15 K (cal/mol K): 31.014
Atomization energy at 0 K (kcal/mol): -1891.913279622
Atomization energy at 298.15 K (kcal/mol): -1904.833062423
Atomization enthalpy at 298.15 K (kcal/mol): -1916.095593955
Atomization free energy at 298.15 K (kcal/mol): -1758.0216842921