Molecule SMILES: OC1CCC2CCC1C2
Rotational constants A, B, C (GHz): 2.48116, 1.62564, 1.41122
Dipole moment mu (Debye): 1.6736
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1061.0474
Zero-point vibrational energy (Hartree): 0.210332
Internal energy at 0 K (Hartree): -388.323191
Internal energy at 298.15 K (Hartree): -388.315377
Enthalpy at 298.15 K (Hartree): -388.314433
Free energy at 298.15 K (Hartree): -388.354905
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -2184.1166105261
Atomization energy at 298.15 K (kcal/mol): -2199.654988384
Atomization enthalpy at 298.15 K (kcal/mol): -2212.695880422
Atomization free energy at 298.15 K (kcal/mol): -2028.020609231