Molecule SMILES: C1CC23CCCC2CC13
Rotational constants A, B, C (GHz): 2.96096, 1.55604, 1.23324
Dipole moment mu (Debye): 0.1456
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1115.1151
Zero-point vibrational energy (Hartree): 0.209058
Internal energy at 0 K (Hartree): -351.149405
Internal energy at 298.15 K (Hartree): -351.141728
Enthalpy at 298.15 K (Hartree): -351.140783
Free energy at 298.15 K (Hartree): -351.181695
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -2211.740184215
Atomization energy at 298.15 K (kcal/mol): -2227.3651583151
Atomization enthalpy at 298.15 K (kcal/mol): -2240.405422844
Atomization free energy at 298.15 K (kcal/mol): -2056.261651776