Molecule SMILES: O=CC12CCC1C(=O)O2
Rotational constants A, B, C (GHz): 3.09581, 1.39189, 1.12748
Dipole moment mu (Debye): 2.2122
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1055.6479
Zero-point vibrational energy (Hartree): 0.111729
Internal energy at 0 K (Hartree): -457.78093
Internal energy at 298.15 K (Hartree): -457.773276
Enthalpy at 298.15 K (Hartree): -457.772332
Free energy at 298.15 K (Hartree): -457.813541
Heat capacity at 298.15 K (cal/mol K): 28.073
Atomization energy at 0 K (kcal/mol): -1571.8617268071
Atomization energy at 298.15 K (kcal/mol): -1580.3908291351
Atomization enthalpy at 298.15 K (kcal/mol): -1588.687753133
Atomization free energy at 298.15 K (kcal/mol): -1469.3004008291