Molecule SMILES: OC12CCC1CC2
Rotational constants A, B, C (GHz): 3.44206, 3.20206, 2.24069
Dipole moment mu (Debye): 1.2177
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 669.785
Zero-point vibrational energy (Hartree): 0.148619
Internal energy at 0 K (Hartree): -309.692095
Internal energy at 298.15 K (Hartree): -309.685244
Enthalpy at 298.15 K (Hartree): -309.684299
Free energy at 298.15 K (Hartree): -309.723696
Heat capacity at 298.15 K (cal/mol K): 26.073
Atomization energy at 0 K (kcal/mol): -1596.479532386
Atomization energy at 298.15 K (kcal/mol): -1607.289629929
Atomization enthalpy at 298.15 K (kcal/mol): -1616.773173446
Atomization free energy at 298.15 K (kcal/mol): -1485.308782928