Molecule SMILES: CC12C(O)C3C1C(O)C23
Rotational constants A, B, C (GHz): 3.11038, 1.40497, 1.16312
Dipole moment mu (Debye): 0.5188
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1091.2427
Zero-point vibrational energy (Hartree): 0.158053
Internal energy at 0 K (Hartree): -422.948383
Internal energy at 298.15 K (Hartree): -422.939862
Enthalpy at 298.15 K (Hartree): -422.938918
Free energy at 298.15 K (Hartree): -422.980977
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1812.930604319
Atomization energy at 298.15 K (kcal/mol): -1824.470494829
Atomization enthalpy at 298.15 K (kcal/mol): -1835.139402847
Atomization free energy at 298.15 K (kcal/mol): -1683.872710816