Molecule SMILES: CCC1CC2CC(C)C12
Rotational constants A, B, C (GHz): 2.35126, 1.35357, 1.03955
Dipole moment mu (Debye): 0.1335
Isotropic polarizability alpha (Bohr^3): 91.98
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1308.0405
Zero-point vibrational energy (Hartree): 0.229691
Internal energy at 0 K (Hartree): -352.33476
Internal energy at 298.15 K (Hartree): -352.325277
Enthalpy at 298.15 K (Hartree): -352.324333
Free energy at 298.15 K (Hartree): -352.369221
Heat capacity at 298.15 K (cal/mol K): 36.892
Atomization energy at 0 K (kcal/mol): -2327.7094949961
Atomization energy at 298.15 K (kcal/mol): -2343.9782933301
Atomization enthalpy at 298.15 K (kcal/mol): -2358.205177378
Atomization free energy at 298.15 K (kcal/mol): -2160.222322824