Molecule SMILES: CC1C2C3OC2C(O)C13
Rotational constants A, B, C (GHz): 3.36144, 1.51292, 1.29629
Dipole moment mu (Debye): 2.3785
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1026.4666
Zero-point vibrational energy (Hartree): 0.161101
Internal energy at 0 K (Hartree): -422.983066
Internal energy at 298.15 K (Hartree): -422.975939
Enthalpy at 298.15 K (Hartree): -422.974995
Free energy at 298.15 K (Hartree): -423.014202
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1834.6944989661
Atomization energy at 298.15 K (kcal/mol): -1847.109137022
Atomization enthalpy at 298.15 K (kcal/mol): -1857.77804504
Atomization free energy at 298.15 K (kcal/mol): -1704.721697341