Molecule SMILES: CC12CC1COC1CC21
Rotational constants A, B, C (GHz): 2.47993, 1.8039, 1.31171
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1051.3468
Zero-point vibrational energy (Hartree): 0.184178
Internal energy at 0 K (Hartree): -387.069099
Internal energy at 298.15 K (Hartree): -387.061335
Enthalpy at 298.15 K (Hartree): -387.060391
Free energy at 298.15 K (Hartree): -387.100679
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -2025.014213612
Atomization energy at 298.15 K (kcal/mol): -2038.8068614321
Atomization enthalpy at 298.15 K (kcal/mol): -2050.66176146
Atomization free energy at 298.15 K (kcal/mol): -1882.2050878831