Molecule SMILES: CC1C(=O)OC2CC12C
Rotational constants A, B, C (GHz): 2.51513, 1.61318, 1.20969
Dipole moment mu (Debye): 4.2279
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1084.7808
Zero-point vibrational energy (Hartree): 0.158857
Internal energy at 0 K (Hartree): -423.067895
Internal energy at 298.15 K (Hartree): -423.059398
Enthalpy at 298.15 K (Hartree): -423.058454
Free energy at 298.15 K (Hartree): -423.100696
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1887.9254599271
Atomization energy at 298.15 K (kcal/mol): -1899.480410653
Atomization enthalpy at 298.15 K (kcal/mol): -1910.149318671
Atomization free energy at 298.15 K (kcal/mol): -1758.9974607871