Molecule SMILES: CCC1OC2CCC12
Rotational constants A, B, C (GHz): 4.17356, 1.47581, 1.34809
Dipole moment mu (Debye): 1.5906
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1019.7533
Zero-point vibrational energy (Hartree): 0.177619
Internal energy at 0 K (Hartree): -348.977685
Internal energy at 298.15 K (Hartree): -348.969842
Enthalpy at 298.15 K (Hartree): -348.968898
Free energy at 298.15 K (Hartree): -349.010138
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1871.499156834
Atomization energy at 298.15 K (kcal/mol): -1884.3530511901
Atomization enthalpy at 298.15 K (kcal/mol): -1895.615582722
Atomization free energy at 298.15 K (kcal/mol): -1738.364964867