Molecule SMILES: CC1C2OC(C)C(O)C12
Rotational constants A, B, C (GHz): 2.37309, 1.5612, 1.36559
Dipole moment mu (Debye): 1.8653
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1084.9806
Zero-point vibrational energy (Hartree): 0.182244
Internal energy at 0 K (Hartree): -424.213538
Internal energy at 298.15 K (Hartree): -424.204566
Enthalpy at 298.15 K (Hartree): -424.203622
Free energy at 298.15 K (Hartree): -424.246736
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -1978.9751333001
Atomization energy at 298.15 K (kcal/mol): -1992.009122739
Atomization enthalpy at 298.15 K (kcal/mol): -2003.864022767
Atomization free energy at 298.15 K (kcal/mol): -1836.925293461