Molecule SMILES: OC12CC1(O)CC(=O)C2
Rotational constants A, B, C (GHz): 2.83981, 1.44174, 1.15253
Dipole moment mu (Debye): 3.2762
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1066.3804
Zero-point vibrational energy (Hartree): 0.134254
Internal energy at 0 K (Hartree): -458.972768
Internal energy at 298.15 K (Hartree): -458.964491
Enthalpy at 298.15 K (Hartree): -458.963547
Free energy at 298.15 K (Hartree): -459.00524
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1691.8991784351
Atomization energy at 298.15 K (kcal/mol): -1701.8144481441
Atomization enthalpy at 298.15 K (kcal/mol): -1711.2973641521
Atomization free energy at 298.15 K (kcal/mol): -1575.879666934