Molecule SMILES: OC1CC11C2OC1C2=O
Rotational constants A, B, C (GHz): 3.73438, 1.23522, 1.10917
Dipole moment mu (Debye): 4.1241
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1080.9447
Zero-point vibrational energy (Hartree): 0.110416
Internal energy at 0 K (Hartree): -457.663309
Internal energy at 298.15 K (Hartree): -457.655559
Enthalpy at 298.15 K (Hartree): -457.654615
Free energy at 298.15 K (Hartree): -457.69566
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1498.0534907181
Atomization energy at 298.15 K (kcal/mol): -1506.5223521821
Atomization enthalpy at 298.15 K (kcal/mol): -1514.81927618
Atomization free energy at 298.15 K (kcal/mol): -1395.3290124