Molecule SMILES: CC1(C)C2CC11COC21
Rotational constants A, B, C (GHz): 2.54322, 1.81832, 1.46559
Dipole moment mu (Debye): 1.7084
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1006.829
Zero-point vibrational energy (Hartree): 0.181708
Internal energy at 0 K (Hartree): -386.949614
Internal energy at 298.15 K (Hartree): -386.941457
Enthalpy at 298.15 K (Hartree): -386.940513
Free energy at 298.15 K (Hartree): -386.981592
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1950.0363007471
Atomization energy at 298.15 K (kcal/mol): -1963.5823375301
Atomization enthalpy at 298.15 K (kcal/mol): -1975.437237558
Atomization free energy at 298.15 K (kcal/mol): -1807.4769236001