Molecule SMILES: OCC1C2CCC12
Rotational constants A, B, C (GHz): 5.22352, 1.89173, 1.8208
Dipole moment mu (Debye): 1.8815
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 769.3657
Zero-point vibrational energy (Hartree): 0.14943
Internal energy at 0 K (Hartree): -309.678703
Internal energy at 298.15 K (Hartree): -309.671835
Enthalpy at 298.15 K (Hartree): -309.670891
Free energy at 298.15 K (Hartree): -309.709595
Heat capacity at 298.15 K (cal/mol K): 25.971
Atomization energy at 0 K (kcal/mol): -1588.075931858
Atomization energy at 298.15 K (kcal/mol): -1598.875361748
Atomization enthalpy at 298.15 K (kcal/mol): -1608.359532774
Atomization free energy at 298.15 K (kcal/mol): -1476.460278519