Molecule SMILES: CC12C(O)CC11CC2O1
Rotational constants A, B, C (GHz): 2.4858, 1.82959, 1.50889
Dipole moment mu (Debye): 2.6962
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 968.9651
Zero-point vibrational energy (Hartree): 0.158259
Internal energy at 0 K (Hartree): -422.899044
Internal energy at 298.15 K (Hartree): -422.89131
Enthalpy at 298.15 K (Hartree): -422.890365
Free energy at 298.15 K (Hartree): -422.930563
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1781.9699377681
Atomization energy at 298.15 K (kcal/mol): -1794.003677861
Atomization enthalpy at 298.15 K (kcal/mol): -1804.67195837
Atomization free energy at 298.15 K (kcal/mol): -1652.23747209