Molecule SMILES: C1C2CC34CCC23C1C4
Rotational constants A, B, C (GHz): 2.85361, 1.84916, 1.73647
Dipole moment mu (Debye): 0.19
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 932.3723
Zero-point vibrational energy (Hartree): 0.185046
Internal energy at 0 K (Hartree): -349.875697
Internal energy at 298.15 K (Hartree): -349.868842
Enthalpy at 298.15 K (Hartree): -349.867898
Free energy at 298.15 K (Hartree): -349.906333
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -2040.328570757
Atomization energy at 298.15 K (kcal/mol): -2054.692251767
Atomization enthalpy at 298.15 K (kcal/mol): -2066.547151795
Atomization free energy at 298.15 K (kcal/mol): -1897.1831002041