Molecule SMILES: CC1COCC2(CO2)C1
Rotational constants A, B, C (GHz): 2.73115, 1.31508, 1.00564
Dipole moment mu (Debye): 1.7111
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1239.5215
Zero-point vibrational energy (Hartree): 0.18326
Internal energy at 0 K (Hartree): -424.218072
Internal energy at 298.15 K (Hartree): -424.209609
Enthalpy at 298.15 K (Hartree): -424.208665
Free energy at 298.15 K (Hartree): -424.25089
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1981.8202591061
Atomization energy at 298.15 K (kcal/mol): -1995.173650626
Atomization enthalpy at 298.15 K (kcal/mol): -2007.028550654
Atomization free energy at 298.15 K (kcal/mol): -1839.5319658471