Molecule SMILES: CC1C(O)C2OCC=C12
Rotational constants A, B, C (GHz): 2.80585, 1.56974, 1.27177
Dipole moment mu (Debye): 1.6367
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1053.6944
Zero-point vibrational energy (Hartree): 0.159488
Internal energy at 0 K (Hartree): -422.995235
Internal energy at 298.15 K (Hartree): -422.987041
Enthalpy at 298.15 K (Hartree): -422.986096
Free energy at 298.15 K (Hartree): -423.027702
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1842.330655987
Atomization energy at 298.15 K (kcal/mol): -1854.07574194
Atomization enthalpy at 298.15 K (kcal/mol): -1864.744022449
Atomization free energy at 298.15 K (kcal/mol): -1713.193068841