Molecule SMILES: CC12C3OCC1C(=O)C23
Rotational constants A, B, C (GHz): 2.30552, 1.88224, 1.44874
Dipole moment mu (Debye): 3.6849
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 966.9905
Zero-point vibrational energy (Hartree): 0.13634
Internal energy at 0 K (Hartree): -421.821209
Internal energy at 298.15 K (Hartree): -421.813766
Enthalpy at 298.15 K (Hartree): -421.812822
Free energy at 298.15 K (Hartree): -421.852999
Heat capacity at 298.15 K (cal/mol K): 28.967
Atomization energy at 0 K (kcal/mol): -1733.4703946671
Atomization energy at 298.15 K (kcal/mol): -1743.909634391
Atomization enthalpy at 298.15 K (kcal/mol): -1753.392550399
Atomization free energy at 298.15 K (kcal/mol): -1617.2789457