Molecule SMILES: COC1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.30029, 1.35547, 1.29274
Dipole moment mu (Debye): 1.0317
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1100.7304
Zero-point vibrational energy (Hartree): 0.184578
Internal energy at 0 K (Hartree): -387.060317
Internal energy at 298.15 K (Hartree): -387.052584
Enthalpy at 298.15 K (Hartree): -387.051639
Free energy at 298.15 K (Hartree): -387.092467
Heat capacity at 298.15 K (cal/mol K): 30.974
Atomization energy at 0 K (kcal/mol): -2019.503429574
Atomization energy at 298.15 K (kcal/mol): -2033.3155301731
Atomization enthalpy at 298.15 K (kcal/mol): -2045.169802692
Atomization free energy at 298.15 K (kcal/mol): -1877.051983975