Molecule SMILES: O=CC12CC(C1)(O2)C=O
Rotational constants A, B, C (GHz): 5.31121, 0.94655, 0.9258
Dipole moment mu (Debye): 0.5897
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1232.8435
Zero-point vibrational energy (Hartree): 0.10898
Internal energy at 0 K (Hartree): -457.699603
Internal energy at 298.15 K (Hartree): -457.691132
Enthalpy at 298.15 K (Hartree): -457.690188
Free energy at 298.15 K (Hartree): -457.734214
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1520.8283023641
Atomization energy at 298.15 K (kcal/mol): -1528.8447298391
Atomization enthalpy at 298.15 K (kcal/mol): -1537.141653837
Atomization free energy at 298.15 K (kcal/mol): -1419.521994386