Molecule SMILES: CC12CCC11OCC1O2
Rotational constants A, B, C (GHz): 2.51542, 1.80117, 1.54698
Dipole moment mu (Debye): 0.8706
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 969.2074
Zero-point vibrational energy (Hartree): 0.158954
Internal energy at 0 K (Hartree): -422.973952
Internal energy at 298.15 K (Hartree): -422.966172
Enthalpy at 298.15 K (Hartree): -422.965228
Free energy at 298.15 K (Hartree): -423.005858
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1828.9753819401
Atomization energy at 298.15 K (kcal/mol): -1840.980256619
Atomization enthalpy at 298.15 K (kcal/mol): -1851.6491646371
Atomization free energy at 298.15 K (kcal/mol): -1699.485762245