Molecule SMILES: O=CC12CC(C1)C(=O)O2
Rotational constants A, B, C (GHz): 4.12292, 1.25532, 1.12863
Dipole moment mu (Debye): 2.258
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1049.2139
Zero-point vibrational energy (Hartree): 0.112508
Internal energy at 0 K (Hartree): -457.783336
Internal energy at 298.15 K (Hartree): -457.776006
Enthalpy at 298.15 K (Hartree): -457.775061
Free energy at 298.15 K (Hartree): -457.816257
Heat capacity at 298.15 K (cal/mol K): 27.275
Atomization energy at 0 K (kcal/mol): -1573.3715134611
Atomization energy at 298.15 K (kcal/mol): -1582.1039287051
Atomization enthalpy at 298.15 K (kcal/mol): -1590.400225194
Atomization free energy at 298.15 K (kcal/mol): -1471.004715273