Molecule SMILES: CC1C(O)C11CC(O)C1
Rotational constants A, B, C (GHz): 3.04628, 1.01009, 0.94806
Dipole moment mu (Debye): 2.6754
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1350.2752
Zero-point vibrational energy (Hartree): 0.180756
Internal energy at 0 K (Hartree): -424.194379
Internal energy at 298.15 K (Hartree): -424.184697
Enthalpy at 298.15 K (Hartree): -424.183753
Free energy at 298.15 K (Hartree): -424.228686
Heat capacity at 298.15 K (cal/mol K): 36.681
Atomization energy at 0 K (kcal/mol): -1966.9526883691
Atomization energy at 298.15 K (kcal/mol): -1979.5411464181
Atomization enthalpy at 298.15 K (kcal/mol): -1991.396046446
Atomization free energy at 298.15 K (kcal/mol): -1825.598756011