Molecule SMILES: C1CC2(C1)C1OCOC21
Rotational constants A, B, C (GHz): 3.60508, 1.27465, 1.23639
Dipole moment mu (Debye): 1.2424
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1095.1346
Zero-point vibrational energy (Hartree): 0.160193
Internal energy at 0 K (Hartree): -422.982812
Internal energy at 298.15 K (Hartree): -422.974954
Enthalpy at 298.15 K (Hartree): -422.97401
Free energy at 298.15 K (Hartree): -423.016028
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1834.5351116801
Atomization energy at 298.15 K (kcal/mol): -1846.4910406571
Atomization enthalpy at 298.15 K (kcal/mol): -1857.1599486751
Atomization free energy at 298.15 K (kcal/mol): -1705.8675287751