Molecule SMILES: CC1CC2OCC12C
Rotational constants A, B, C (GHz): 2.54119, 2.13157, 1.75065
Dipole moment mu (Debye): 1.894
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 900.6072
Zero-point vibrational energy (Hartree): 0.176743
Internal energy at 0 K (Hartree): -348.978599
Internal energy at 298.15 K (Hartree): -348.970527
Enthalpy at 298.15 K (Hartree): -348.969583
Free energy at 298.15 K (Hartree): -349.010915
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1872.07270006
Atomization energy at 298.15 K (kcal/mol): -1884.7828948551
Atomization enthalpy at 298.15 K (kcal/mol): -1896.045426387
Atomization free energy at 298.15 K (kcal/mol): -1738.8525393601