Molecule SMILES: CC1C2C3OC3C(O)C12
Rotational constants A, B, C (GHz): 2.17831, 1.87668, 1.55682
Dipole moment mu (Debye): 2.0801
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 973.8928
Zero-point vibrational energy (Hartree): 0.160212
Internal energy at 0 K (Hartree): -422.989642
Internal energy at 298.15 K (Hartree): -422.981718
Enthalpy at 298.15 K (Hartree): -422.980774
Free energy at 298.15 K (Hartree): -423.021744
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1838.8209981501
Atomization energy at 298.15 K (kcal/mol): -1850.735511533
Atomization enthalpy at 298.15 K (kcal/mol): -1861.404419551
Atomization free energy at 298.15 K (kcal/mol): -1709.454370219