Molecule SMILES: CC(O)C12CC(C)(C1)O2
Rotational constants A, B, C (GHz): 3.42707, 1.14098, 1.05214
Dipole moment mu (Debye): 2.3039
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1254.3235
Zero-point vibrational energy (Hartree): 0.180219
Internal energy at 0 K (Hartree): -424.174291
Internal energy at 298.15 K (Hartree): -424.164892
Enthalpy at 298.15 K (Hartree): -424.163948
Free energy at 298.15 K (Hartree): -424.208056
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -1954.3472875771
Atomization energy at 298.15 K (kcal/mol): -1967.113330673
Atomization enthalpy at 298.15 K (kcal/mol): -1978.968230701
Atomization free energy at 298.15 K (kcal/mol): -1812.653245341