Molecule SMILES: COC1CC11CCC1C
Rotational constants A, B, C (GHz): 2.29622, 1.17755, 1.16597
Dipole moment mu (Debye): 1.1579
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1284.5545
Zero-point vibrational energy (Hartree): 0.204257
Internal energy at 0 K (Hartree): -388.25667
Internal energy at 298.15 K (Hartree): -388.246828
Enthalpy at 298.15 K (Hartree): -388.245884
Free energy at 298.15 K (Hartree): -388.291427
Heat capacity at 298.15 K (cal/mol K): 36.876
Atomization energy at 0 K (kcal/mol): -2142.374084337
Atomization energy at 298.15 K (kcal/mol): -2156.639873943
Atomization enthalpy at 298.15 K (kcal/mol): -2169.680765981
Atomization free energy at 298.15 K (kcal/mol): -1988.1875929291