Molecule SMILES: CC1CC23OC4C2CC134
Rotational constants A, B, C (GHz): 3.03303, 1.74732, 1.5729
Dipole moment mu (Debye): 1.8152
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 945.2236
Zero-point vibrational energy (Hartree): 0.158774
Internal energy at 0 K (Hartree): -385.736509
Internal energy at 298.15 K (Hartree): -385.729271
Enthalpy at 298.15 K (Hartree): -385.728327
Free energy at 298.15 K (Hartree): -385.767607
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -1816.6536152161
Atomization energy at 298.15 K (kcal/mol): -1828.999227282
Atomization enthalpy at 298.15 K (kcal/mol): -1839.6681353
Atomization free energy at 298.15 K (kcal/mol): -1686.912991921