Molecule SMILES: CC12CC(O1)(C=O)C2O
Rotational constants A, B, C (GHz): 3.02878, 1.30938, 1.09919
Dipole moment mu (Debye): 2.7986
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1127.3844
Zero-point vibrational energy (Hartree): 0.132892
Internal energy at 0 K (Hartree): -458.908313
Internal energy at 298.15 K (Hartree): -458.899605
Enthalpy at 298.15 K (Hartree): -458.898661
Free energy at 298.15 K (Hartree): -458.941845
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1651.4530858401
Atomization energy at 298.15 K (kcal/mol): -1661.09789917
Atomization enthalpy at 298.15 K (kcal/mol): -1670.5808151781
Atomization free energy at 298.15 K (kcal/mol): -1536.098733879