Molecule SMILES: C1CC(C1)OC2CC2
Rotational constants A, B, C (GHz): 5.67395, 1.13544, 1.01849
Dipole moment mu (Debye): 0.9809
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1204.2886
Zero-point vibrational energy (Hartree): 0.177041
Internal energy at 0 K (Hartree): -348.969268
Internal energy at 298.15 K (Hartree): -348.961221
Enthalpy at 298.15 K (Hartree): -348.960277
Free energy at 298.15 K (Hartree): -349.002462
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1866.217413581
Atomization energy at 298.15 K (kcal/mol): -1878.9432961011
Atomization enthalpy at 298.15 K (kcal/mol): -1890.205827633
Atomization free energy at 298.15 K (kcal/mol): -1733.548205783