Molecule SMILES: C1CC23CC(CC2)C13
Rotational constants A, B, C (GHz): 3.66229, 2.11965, 2.03589
Dipole moment mu (Debye): 0.0704
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 801.3322
Zero-point vibrational energy (Hartree): 0.180577
Internal energy at 0 K (Hartree): -311.788041
Internal energy at 298.15 K (Hartree): -311.781918
Enthalpy at 298.15 K (Hartree): -311.780973
Free energy at 298.15 K (Hartree): -311.817689
Heat capacity at 298.15 K (cal/mol K): 26.875
Atomization energy at 0 K (kcal/mol): -1889.1716928011
Atomization energy at 298.15 K (kcal/mol): -1903.1055301461
Atomization enthalpy at 298.15 K (kcal/mol): -1914.367434169
Atomization free energy at 298.15 K (kcal/mol): -1754.533361761