Molecule SMILES: C1CC2(CC3OC3C2)O1
Rotational constants A, B, C (GHz): 3.74464, 1.28776, 1.27646
Dipole moment mu (Debye): 0.2345
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1064.4271
Zero-point vibrational energy (Hartree): 0.160433
Internal energy at 0 K (Hartree): -423.004436
Internal energy at 298.15 K (Hartree): -422.99696
Enthalpy at 298.15 K (Hartree): -422.996015
Free energy at 298.15 K (Hartree): -423.036773
Heat capacity at 298.15 K (cal/mol K): 29.376
Atomization energy at 0 K (kcal/mol): -1848.1043662961
Atomization energy at 298.15 K (kcal/mol): -1860.3000037111
Atomization enthalpy at 298.15 K (kcal/mol): -1870.96828422
Atomization free energy at 298.15 K (kcal/mol): -1718.88520298