Molecule SMILES: CC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.98654, 2.43507, 2.21944
Dipole moment mu (Debye): 4.1705
Isotropic polarizability alpha (Bohr^3): 53.61
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 635.7741
Zero-point vibrational energy (Hartree): 0.101656
Internal energy at 0 K (Hartree): -344.451793
Internal energy at 298.15 K (Hartree): -344.445734
Enthalpy at 298.15 K (Hartree): -344.44479
Free energy at 298.15 K (Hartree): -344.481615
Heat capacity at 298.15 K (cal/mol K): 22.484
Atomization energy at 0 K (kcal/mol): -1309.6972517331
Atomization energy at 298.15 K (kcal/mol): -1317.449497919
Atomization enthalpy at 298.15 K (kcal/mol): -1324.561684925
Atomization free energy at 298.15 K (kcal/mol): -1223.896063636