Molecule SMILES: CC1(C)C2C(=O)OC12C
Rotational constants A, B, C (GHz): 2.43242, 1.52513, 1.20075
Dipole moment mu (Debye): 4.5832
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1116.7707
Zero-point vibrational energy (Hartree): 0.156867
Internal energy at 0 K (Hartree): -423.042863
Internal energy at 298.15 K (Hartree): -423.033725
Enthalpy at 298.15 K (Hartree): -423.032781
Free energy at 298.15 K (Hartree): -423.076069
Heat capacity at 298.15 K (cal/mol K): 34.63
Atomization energy at 0 K (kcal/mol): -1872.2176546391
Atomization energy at 298.15 K (kcal/mol): -1883.3703720961
Atomization enthalpy at 298.15 K (kcal/mol): -1894.0392801141
Atomization free energy at 298.15 K (kcal/mol): -1743.5437966441