Molecule SMILES: CC1C2(O)C3CC3C12O
Rotational constants A, B, C (GHz): 1.83324, 1.67451, 1.57881
Dipole moment mu (Debye): 2.2768
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1047.7469
Zero-point vibrational energy (Hartree): 0.15668
Internal energy at 0 K (Hartree): -422.932602
Internal energy at 298.15 K (Hartree): -422.923503
Enthalpy at 298.15 K (Hartree): -422.922559
Free energy at 298.15 K (Hartree): -422.965731
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1803.02788479
Atomization energy at 298.15 K (kcal/mol): -1814.205075098
Atomization enthalpy at 298.15 K (kcal/mol): -1824.873983116
Atomization free energy at 298.15 K (kcal/mol): -1674.305708602