Molecule SMILES: C1CC23CCC12CCC3
Rotational constants A, B, C (GHz): 2.30735, 1.74386, 1.70702
Dipole moment mu (Debye): 0.1472
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1014.7078
Zero-point vibrational energy (Hartree): 0.208761
Internal energy at 0 K (Hartree): -351.144557
Internal energy at 298.15 K (Hartree): -351.136947
Enthalpy at 298.15 K (Hartree): -351.136003
Free energy at 298.15 K (Hartree): -351.176209
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -2208.6980205831
Atomization energy at 298.15 K (kcal/mol): -2224.3650377861
Atomization enthalpy at 298.15 K (kcal/mol): -2237.405929824
Atomization free energy at 298.15 K (kcal/mol): -2052.819137402