Molecule SMILES: C1OC11CC2CCC2C1
Rotational constants A, B, C (GHz): 3.15881, 1.34203, 1.27668
Dipole moment mu (Debye): 1.8779
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1098.765
Zero-point vibrational energy (Hartree): 0.184416
Internal energy at 0 K (Hartree): -387.075727
Internal energy at 298.15 K (Hartree): -387.067991
Enthalpy at 298.15 K (Hartree): -387.067047
Free energy at 298.15 K (Hartree): -387.108465
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -2029.173343264
Atomization energy at 298.15 K (kcal/mol): -2042.9835613361
Atomization enthalpy at 298.15 K (kcal/mol): -2054.838461364
Atomization free energy at 298.15 K (kcal/mol): -1887.0908729571