Molecule SMILES: CC1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 5.49055, 1.23987, 1.2312
Dipole moment mu (Debye): 1.621
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1089.5946
Zero-point vibrational energy (Hartree): 0.177031
Internal energy at 0 K (Hartree): -348.985139
Internal energy at 298.15 K (Hartree): -348.977125
Enthalpy at 298.15 K (Hartree): -348.976181
Free energy at 298.15 K (Hartree): -349.01788
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1876.1766089201
Atomization energy at 298.15 K (kcal/mol): -1888.9231992371
Atomization enthalpy at 298.15 K (kcal/mol): -1900.185730769
Atomization free energy at 298.15 K (kcal/mol): -1743.2231395451