Molecule SMILES: O=CC12CC1CC(=O)O2
Rotational constants A, B, C (GHz): 2.87422, 1.44869, 1.11176
Dipole moment mu (Debye): 5.5878
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1065.0914
Zero-point vibrational energy (Hartree): 0.111988
Internal energy at 0 K (Hartree): -457.800971
Internal energy at 298.15 K (Hartree): -457.793496
Enthalpy at 298.15 K (Hartree): -457.792552
Free energy at 298.15 K (Hartree): -457.833298
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1584.4376346761
Atomization energy at 298.15 K (kcal/mol): -1593.079061115
Atomization enthalpy at 298.15 K (kcal/mol): -1601.375985113
Atomization free energy at 298.15 K (kcal/mol): -1481.6980961421