Molecule SMILES: CC1C(O)C2C3CC12O3
Rotational constants A, B, C (GHz): 2.74797, 1.59752, 1.33386
Dipole moment mu (Debye): 2.9819
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1025.6472
Zero-point vibrational energy (Hartree): 0.157604
Internal energy at 0 K (Hartree): -422.872094
Internal energy at 298.15 K (Hartree): -422.863916
Enthalpy at 298.15 K (Hartree): -422.862972
Free energy at 298.15 K (Hartree): -422.904225
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1765.0585702181
Atomization energy at 298.15 K (kcal/mol): -1776.8136963151
Atomization enthalpy at 298.15 K (kcal/mol): -1787.482604333
Atomization free energy at 298.15 K (kcal/mol): -1635.710140048