Molecule SMILES: OC1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.47204, 1.91588, 1.69245
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 820.5405
Zero-point vibrational energy (Hartree): 0.156416
Internal energy at 0 K (Hartree): -347.764975
Internal energy at 298.15 K (Hartree): -347.758658
Enthalpy at 298.15 K (Hartree): -347.757714
Free energy at 298.15 K (Hartree): -347.795154
Heat capacity at 298.15 K (cal/mol K): 26.056
Atomization energy at 0 K (kcal/mol): -1738.364337358
Atomization energy at 298.15 K (kcal/mol): -1750.3987049601
Atomization enthalpy at 298.15 K (kcal/mol): -1760.475244482
Atomization free energy at 298.15 K (kcal/mol): -1617.1741516971