Molecule SMILES: COC12CC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 3.44274, 1.25087, 1.11479
Dipole moment mu (Debye): 2.6895
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1141.0697
Zero-point vibrational energy (Hartree): 0.159506
Internal energy at 0 K (Hartree): -423.026639
Internal energy at 298.15 K (Hartree): -423.018571
Enthalpy at 298.15 K (Hartree): -423.017627
Free energy at 298.15 K (Hartree): -423.059342
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1862.0369486231
Atomization energy at 298.15 K (kcal/mol): -1873.86110071
Atomization enthalpy at 298.15 K (kcal/mol): -1884.530008728
Atomization free energy at 298.15 K (kcal/mol): -1733.0474536011