Molecule SMILES: CC12CC1OCC1CC21
Rotational constants A, B, C (GHz): 2.49496, 1.72643, 1.40799
Dipole moment mu (Debye): 1.424
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1037.1913
Zero-point vibrational energy (Hartree): 0.184225
Internal energy at 0 K (Hartree): -387.06901
Internal energy at 298.15 K (Hartree): -387.061242
Enthalpy at 298.15 K (Hartree): -387.060297
Free energy at 298.15 K (Hartree): -387.100592
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -2024.958365311
Atomization energy at 298.15 K (kcal/mol): -2038.748503095
Atomization enthalpy at 298.15 K (kcal/mol): -2050.602775614
Atomization free energy at 298.15 K (kcal/mol): -1882.1504946001