Molecule SMILES: CC12C3OC1C(=O)C23
Rotational constants A, B, C (GHz): 3.39024, 2.19878, 1.7733
Dipole moment mu (Debye): 3.9378
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 770.1306
Zero-point vibrational energy (Hartree): 0.106485
Internal energy at 0 K (Hartree): -382.487298
Internal energy at 298.15 K (Hartree): -382.480736
Enthalpy at 298.15 K (Hartree): -382.479792
Free energy at 298.15 K (Hartree): -382.517945
Heat capacity at 298.15 K (cal/mol K): 25.042
Atomization energy at 0 K (kcal/mol): -1428.1289078301
Atomization energy at 298.15 K (kcal/mol): -1436.454697242
Atomization enthalpy at 298.15 K (kcal/mol): -1444.159252744
Atomization free energy at 298.15 K (kcal/mol): -1333.718296253