Molecule SMILES: CCC12CC(C1)(O2)C=O
Rotational constants A, B, C (GHz): 4.70379, 0.94673, 0.91535
Dipole moment mu (Debye): 2.756
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1336.6604
Zero-point vibrational energy (Hartree): 0.156466
Internal energy at 0 K (Hartree): -422.974715
Internal energy at 298.15 K (Hartree): -422.965574
Enthalpy at 298.15 K (Hartree): -422.96463
Free energy at 298.15 K (Hartree): -423.009537
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1829.4541713071
Atomization energy at 298.15 K (kcal/mol): -1840.6050062371
Atomization enthalpy at 298.15 K (kcal/mol): -1851.273914255
Atomization free energy at 298.15 K (kcal/mol): -1701.7943678561