Molecule SMILES: O=C1CC2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.3185, 1.42211, 1.23462
Dipole moment mu (Debye): 4.3831
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1003.8469
Zero-point vibrational energy (Hartree): 0.13868
Internal energy at 0 K (Hartree): -421.826074
Internal energy at 298.15 K (Hartree): -421.819628
Enthalpy at 298.15 K (Hartree): -421.818684
Free energy at 298.15 K (Hartree): -421.856998
Heat capacity at 298.15 K (cal/mol K): 26.361
Atomization energy at 0 K (kcal/mol): -1736.5232259521
Atomization energy at 298.15 K (kcal/mol): -1747.5880921491
Atomization enthalpy at 298.15 K (kcal/mol): -1757.071008157
Atomization free energy at 298.15 K (kcal/mol): -1619.7883541911