Molecule SMILES: C1C2CC11CC=CCC21
Rotational constants A, B, C (GHz): 3.03996, 1.69942, 1.348
Dipole moment mu (Debye): 0.0896
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1021.5839
Zero-point vibrational energy (Hartree): 0.186258
Internal energy at 0 K (Hartree): -349.918001
Internal energy at 298.15 K (Hartree): -349.911128
Enthalpy at 298.15 K (Hartree): -349.910184
Free energy at 298.15 K (Hartree): -349.948902
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -2066.874711493
Atomization energy at 298.15 K (kcal/mol): -2081.2270973411
Atomization enthalpy at 298.15 K (kcal/mol): -2093.081997369
Atomization free energy at 298.15 K (kcal/mol): -1923.895530825