Molecule SMILES: CC12CC1C1C(O)C21C
Rotational constants A, B, C (GHz): 2.26025, 1.70916, 1.27454
Dipole moment mu (Debye): 1.3168
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1100.1975
Zero-point vibrational energy (Hartree): 0.180931
Internal energy at 0 K (Hartree): -387.018587
Internal energy at 298.15 K (Hartree): -387.009474
Enthalpy at 298.15 K (Hartree): -387.008529
Free energy at 298.15 K (Hartree): -387.051556
Heat capacity at 298.15 K (cal/mol K): 35.904
Atomization energy at 0 K (kcal/mol): -1993.3174790041
Atomization energy at 298.15 K (kcal/mol): -2006.2636171831
Atomization enthalpy at 298.15 K (kcal/mol): -2018.117889702
Atomization free energy at 298.15 K (kcal/mol): -1851.3799632761