Molecule SMILES: CC1C(O)C11C2CC1O2
Rotational constants A, B, C (GHz): 2.83524, 1.4331, 1.1751
Dipole moment mu (Debye): 1.3443
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1107.3073
Zero-point vibrational energy (Hartree): 0.157856
Internal energy at 0 K (Hartree): -422.923625
Internal energy at 298.15 K (Hartree): -422.915135
Enthalpy at 298.15 K (Hartree): -422.914191
Free energy at 298.15 K (Hartree): -422.956578
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1797.3947364971
Atomization energy at 298.15 K (kcal/mol): -1808.9540797861
Atomization enthalpy at 298.15 K (kcal/mol): -1819.622987804
Atomization free energy at 298.15 K (kcal/mol): -1668.562118725