Molecule SMILES: OC12CC1C1CC1CC2
Rotational constants A, B, C (GHz): 2.98327, 1.4862, 1.21731
Dipole moment mu (Debye): 1.2332
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1091.6554
Zero-point vibrational energy (Hartree): 0.184789
Internal energy at 0 K (Hartree): -387.074995
Internal energy at 298.15 K (Hartree): -387.067261
Enthalpy at 298.15 K (Hartree): -387.066317
Free energy at 298.15 K (Hartree): -387.106493
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -2028.7140066761
Atomization energy at 298.15 K (kcal/mol): -2042.5254797661
Atomization enthalpy at 298.15 K (kcal/mol): -2054.380379794
Atomization free energy at 298.15 K (kcal/mol): -1885.8534252091