Molecule SMILES: CC1CC11CC2CC12C
Rotational constants A, B, C (GHz): 2.67754, 1.34482, 1.15019
Dipole moment mu (Debye): 0.2662
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1221.4727
Zero-point vibrational energy (Hartree): 0.205131
Internal energy at 0 K (Hartree): -351.12273
Internal energy at 298.15 K (Hartree): -351.113542
Enthalpy at 298.15 K (Hartree): -351.112598
Free energy at 298.15 K (Hartree): -351.156013
Heat capacity at 298.15 K (cal/mol K): 36.27
Atomization energy at 0 K (kcal/mol): -2195.00138164
Atomization energy at 298.15 K (kcal/mol): -2209.6781896411
Atomization enthalpy at 298.15 K (kcal/mol): -2222.719081679
Atomization free energy at 298.15 K (kcal/mol): -2040.145965638