Molecule SMILES: CC1C(C)C2OCC12
Rotational constants A, B, C (GHz): 2.70699, 2.23771, 1.67579
Dipole moment mu (Debye): 1.7303
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 887.6602
Zero-point vibrational energy (Hartree): 0.177433
Internal energy at 0 K (Hartree): -348.973994
Internal energy at 298.15 K (Hartree): -348.966071
Enthalpy at 298.15 K (Hartree): -348.965127
Free energy at 298.15 K (Hartree): -349.006259
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1869.1830211151
Atomization energy at 298.15 K (kcal/mol): -1881.9867147511
Atomization enthalpy at 298.15 K (kcal/mol): -1893.249246283
Atomization free energy at 298.15 K (kcal/mol): -1735.9308574561