Molecule SMILES: CC1(O)C2CC(O)C12O
Rotational constants A, B, C (GHz): 2.27046, 1.53665, 1.33469
Dipole moment mu (Debye): 1.5688
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1065.8312
Zero-point vibrational energy (Hartree): 0.156859
Internal energy at 0 K (Hartree): -460.123899
Internal energy at 298.15 K (Hartree): -460.114577
Enthalpy at 298.15 K (Hartree): -460.113633
Free energy at 298.15 K (Hartree): -460.156994
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -1786.3926212001
Atomization energy at 298.15 K (kcal/mol): -1797.4292494921
Atomization enthalpy at 298.15 K (kcal/mol): -1808.09815751
Atomization free energy at 298.15 K (kcal/mol): -1657.393086034