Molecule SMILES: CC1C(O)C11CC2CC12
Rotational constants A, B, C (GHz): 2.94644, 1.2637, 1.13023
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1190.3673
Zero-point vibrational energy (Hartree): 0.181993
Internal energy at 0 K (Hartree): -387.040559
Internal energy at 298.15 K (Hartree): -387.031696
Enthalpy at 298.15 K (Hartree): -387.030751
Free energy at 298.15 K (Hartree): -387.073716
Heat capacity at 298.15 K (cal/mol K): 34.534
Atomization energy at 0 K (kcal/mol): -2007.105106752
Atomization energy at 298.15 K (kcal/mol): -2020.208122181
Atomization enthalpy at 298.15 K (kcal/mol): -2032.0623947
Atomization free energy at 298.15 K (kcal/mol): -1865.285562716