Molecule SMILES: CCn1ccc(c1C)C
Rotational constants A, B, C (GHz): 2.83087, 1.24293, 0.94794
Dipole moment mu (Debye): 1.8969
Isotropic polarizability alpha (Bohr^3): 91.08
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1337.7964
Zero-point vibrational energy (Hartree): 0.19354
Internal energy at 0 K (Hartree): -367.265438
Internal energy at 298.15 K (Hartree): -367.255211
Enthalpy at 298.15 K (Hartree): -367.254267
Free energy at 298.15 K (Hartree): -367.301333
Heat capacity at 298.15 K (cal/mol K): 36.996
Atomization energy at 0 K (kcal/mol): -2135.947764668
Atomization energy at 298.15 K (kcal/mol): -2149.083410565
Atomization enthalpy at 298.15 K (kcal/mol): -2161.531306598
Atomization free energy at 298.15 K (kcal/mol): -1989.108776141