Molecule SMILES: CC1CCCC(C)=CC1
Rotational constants A, B, C (GHz): 2.83949, 1.12027, 0.87104
Dipole moment mu (Debye): 0.2991
Isotropic polarizability alpha (Bohr^3): 95.56
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1454.7334
Zero-point vibrational energy (Hartree): 0.230104
Internal energy at 0 K (Hartree): -352.386184
Internal energy at 298.15 K (Hartree): -352.376553
Enthalpy at 298.15 K (Hartree): -352.375609
Free energy at 298.15 K (Hartree): -352.420101
Heat capacity at 298.15 K (cal/mol K): 37.759
Atomization energy at 0 K (kcal/mol): -2359.9785178121
Atomization energy at 298.15 K (kcal/mol): -2376.1544448141
Atomization enthalpy at 298.15 K (kcal/mol): -2390.381328862
Atomization free energy at 298.15 K (kcal/mol): -2192.149980744