Molecule SMILES: CCC1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.3599, 1.40704, 1.05728
Dipole moment mu (Debye): 0.2509
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1264.7292
Zero-point vibrational energy (Hartree): 0.205893
Internal energy at 0 K (Hartree): -351.115909
Internal energy at 298.15 K (Hartree): -351.106972
Enthalpy at 298.15 K (Hartree): -351.106028
Free energy at 298.15 K (Hartree): -351.149364
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -2190.721142751
Atomization energy at 298.15 K (kcal/mol): -2205.5554555111
Atomization enthalpy at 298.15 K (kcal/mol): -2218.596347549
Atomization free energy at 298.15 K (kcal/mol): -2035.9736582971