Molecule SMILES: CC1CC2CC=CC2C1
Rotational constants A, B, C (GHz): 3.40572, 1.212, 1.03033
Dipole moment mu (Debye): 0.2548
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1264.2834
Zero-point vibrational energy (Hartree): 0.208764
Internal energy at 0 K (Hartree): -351.193458
Internal energy at 298.15 K (Hartree): -351.185259
Enthalpy at 298.15 K (Hartree): -351.184315
Free energy at 298.15 K (Hartree): -351.226331
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -2239.3838381921
Atomization energy at 298.15 K (kcal/mol): -2254.6812525941
Atomization enthalpy at 298.15 K (kcal/mol): -2267.722144632
Atomization free energy at 298.15 K (kcal/mol): -2084.2711435001