Molecule SMILES: OC1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.42015, 2.24785, 2.06272
Dipole moment mu (Debye): 1.3627
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 762.4596
Zero-point vibrational energy (Hartree): 0.156626
Internal energy at 0 K (Hartree): -347.780487
Internal energy at 298.15 K (Hartree): -347.77414
Enthalpy at 298.15 K (Hartree): -347.773196
Free energy at 298.15 K (Hartree): -347.810538
Heat capacity at 298.15 K (cal/mol K): 26.445
Atomization energy at 0 K (kcal/mol): -1748.098256966
Atomization energy at 298.15 K (kcal/mol): -1760.113799298
Atomization enthalpy at 298.15 K (kcal/mol): -1770.19033882
Atomization free energy at 298.15 K (kcal/mol): -1626.827750153