Molecule SMILES: CC1CC11C2C3CC2C13
Rotational constants A, B, C (GHz): 4.12075, 1.21598, 1.10853
Dipole moment mu (Debye): 0.1025
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0971
HOMO-LUMO gap (Hartree): 0.3461
Electronic spatial extent r2 (Bohr^2): 1188.8626
Zero-point vibrational energy (Hartree): 0.182855
Internal energy at 0 K (Hartree): -349.86211
Internal energy at 298.15 K (Hartree): -349.854343
Enthalpy at 298.15 K (Hartree): -349.853399
Free energy at 298.15 K (Hartree): -349.894113
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -2031.802605974
Atomization energy at 298.15 K (kcal/mol): -2045.593998776
Atomization enthalpy at 298.15 K (kcal/mol): -2057.448898804
Atomization free energy at 298.15 K (kcal/mol): -1889.5149402241