Molecule SMILES: O=C1CCC2CCCC12
Rotational constants A, B, C (GHz): 2.42539, 1.69, 1.16857
Dipole moment mu (Debye): 2.7821
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1110.8559
Zero-point vibrational energy (Hartree): 0.185558
Internal energy at 0 K (Hartree): -387.146925
Internal energy at 298.15 K (Hartree): -387.139126
Enthalpy at 298.15 K (Hartree): -387.138182
Free energy at 298.15 K (Hartree): -387.179713
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -2073.8507290461
Atomization energy at 298.15 K (kcal/mol): -2087.6214140511
Atomization enthalpy at 298.15 K (kcal/mol): -2099.476314079
Atomization free energy at 298.15 K (kcal/mol): -1931.7996341891