Molecule SMILES: CC1CC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.49643, 1.57812, 1.08315
Dipole moment mu (Debye): 4.4301
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1133.4684
Zero-point vibrational energy (Hartree): 0.160271
Internal energy at 0 K (Hartree): -423.059307
Internal energy at 298.15 K (Hartree): -423.051295
Enthalpy at 298.15 K (Hartree): -423.050351
Free energy at 298.15 K (Hartree): -423.091809
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1882.536412635
Atomization energy at 298.15 K (kcal/mol): -1894.395705226
Atomization enthalpy at 298.15 K (kcal/mol): -1905.064613244
Atomization free energy at 298.15 K (kcal/mol): -1753.4207883041