Molecule SMILES: CC1C2(C)CC1(O)C2
Rotational constants A, B, C (GHz): 2.91858, 1.97379, 1.48641
Dipole moment mu (Debye): 1.2576
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 942.5769
Zero-point vibrational energy (Hartree): 0.176089
Internal energy at 0 K (Hartree): -348.96759
Internal energy at 298.15 K (Hartree): -348.959196
Enthalpy at 298.15 K (Hartree): -348.958252
Free energy at 298.15 K (Hartree): -348.999587
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1865.164453479
Atomization energy at 298.15 K (kcal/mol): -1877.6725903761
Atomization enthalpy at 298.15 K (kcal/mol): -1888.935121908
Atomization free energy at 298.15 K (kcal/mol): -1731.7441174081