Molecule SMILES: CC1CC(O)(CO)C1C
Rotational constants A, B, C (GHz): 2.16064, 1.24072, 1.14337
Dipole moment mu (Debye): 2.483
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1267.8799
Zero-point vibrational energy (Hartree): 0.203929
Internal energy at 0 K (Hartree): -425.418716
Internal energy at 298.15 K (Hartree): -425.40838
Enthalpy at 298.15 K (Hartree): -425.407436
Free energy at 298.15 K (Hartree): -425.45323
Heat capacity at 298.15 K (cal/mol K): 39.509
Atomization energy at 0 K (kcal/mol): -2107.3835549881
Atomization energy at 298.15 K (kcal/mol): -2121.3387276391
Atomization enthalpy at 298.15 K (kcal/mol): -2134.3796196771
Atomization free energy at 298.15 K (kcal/mol): -1952.788555221