Molecule SMILES: CC1OC(=O)C2CC12C
Rotational constants A, B, C (GHz): 2.45645, 1.58858, 1.17791
Dipole moment mu (Debye): 4.7297
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1105.925
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -423.075155
Internal energy at 298.15 K (Hartree): -423.066685
Enthalpy at 298.15 K (Hartree): -423.065741
Free energy at 298.15 K (Hartree): -423.107896
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1892.4811752671
Atomization energy at 298.15 K (kcal/mol): -1904.053068736
Atomization enthalpy at 298.15 K (kcal/mol): -1914.721976754
Atomization free energy at 298.15 K (kcal/mol): -1763.515525587