Molecule SMILES: O=CC12CCC(=O)C1O2
Rotational constants A, B, C (GHz): 3.54436, 1.19386, 1.08218
Dipole moment mu (Debye): 0.8219
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1106.372
Zero-point vibrational energy (Hartree): 0.111469
Internal energy at 0 K (Hartree): -457.78106
Internal energy at 298.15 K (Hartree): -457.773356
Enthalpy at 298.15 K (Hartree): -457.772412
Free energy at 298.15 K (Hartree): -457.813669
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1571.9433029771
Atomization energy at 298.15 K (kcal/mol): -1580.4410298551
Atomization enthalpy at 298.15 K (kcal/mol): -1588.737953853
Atomization free energy at 298.15 K (kcal/mol): -1469.3807219811