Molecule SMILES: C1CC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.75277, 2.32499, 2.05069
Dipole moment mu (Debye): 2.1536
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 722.4744
Zero-point vibrational energy (Hartree): 0.132631
Internal energy at 0 K (Hartree): -383.697972
Internal energy at 298.15 K (Hartree): -383.691973
Enthalpy at 298.15 K (Hartree): -383.691029
Free energy at 298.15 K (Hartree): -383.727986
Heat capacity at 298.15 K (cal/mol K): 23.922
Atomization energy at 0 K (kcal/mol): -1559.9861189821
Atomization energy at 298.15 K (kcal/mol): -1570.4423014491
Atomization enthalpy at 298.15 K (kcal/mol): -1579.332848961
Atomization free energy at 298.15 K (kcal/mol): -1451.807332436