Molecule SMILES: CC1(C)CC2OCC12
Rotational constants A, B, C (GHz): 3.54378, 1.7819, 1.61497
Dipole moment mu (Debye): 1.7852
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 910.8449
Zero-point vibrational energy (Hartree): 0.176938
Internal energy at 0 K (Hartree): -348.97548
Internal energy at 298.15 K (Hartree): -348.967645
Enthalpy at 298.15 K (Hartree): -348.966701
Free energy at 298.15 K (Hartree): -349.007432
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1870.1154994891
Atomization energy at 298.15 K (kcal/mol): -1882.9744139171
Atomization enthalpy at 298.15 K (kcal/mol): -1894.236945449
Atomization free energy at 298.15 K (kcal/mol): -1736.6669255131