Molecule SMILES: CC1C2C3CCC3C12C
Rotational constants A, B, C (GHz): 2.26785, 1.65116, 1.32586
Dipole moment mu (Debye): 0.2333
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1126.9938
Zero-point vibrational energy (Hartree): 0.206508
Internal energy at 0 K (Hartree): -351.101323
Internal energy at 298.15 K (Hartree): -351.092655
Enthalpy at 298.15 K (Hartree): -351.091711
Free energy at 298.15 K (Hartree): -351.13392
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -2181.568296477
Atomization energy at 298.15 K (kcal/mol): -2196.5714091581
Atomization enthalpy at 298.15 K (kcal/mol): -2209.612301196
Atomization free energy at 298.15 K (kcal/mol): -2026.282409301