Molecule SMILES: CC1C2CC1C1C(O)C21
Rotational constants A, B, C (GHz): 2.75011, 1.57561, 1.27492
Dipole moment mu (Debye): 1.3353
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1078.5928
Zero-point vibrational energy (Hartree): 0.184448
Internal energy at 0 K (Hartree): -387.038066
Internal energy at 298.15 K (Hartree): -387.030234
Enthalpy at 298.15 K (Hartree): -387.02929
Free energy at 298.15 K (Hartree): -387.069829
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -2005.5407268151
Atomization energy at 298.15 K (kcal/mol): -2019.2907040231
Atomization enthalpy at 298.15 K (kcal/mol): -2031.145604051
Atomization free energy at 298.15 K (kcal/mol): -1862.8464352331