Molecule SMILES: CCCC1CCC1CC
Rotational constants A, B, C (GHz): 2.67441, 0.80206, 0.67384
Dipole moment mu (Debye): 0.1126
Isotropic polarizability alpha (Bohr^3): 96.72
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3613
Electronic spatial extent r2 (Bohr^2): 1846.6777
Zero-point vibrational energy (Hartree): 0.251731
Internal energy at 0 K (Hartree): -353.561365
Internal energy at 298.15 K (Hartree): -353.550451
Enthalpy at 298.15 K (Hartree): -353.549507
Free energy at 298.15 K (Hartree): -353.5978
Heat capacity at 298.15 K (cal/mol K): 40.455
Atomization energy at 0 K (kcal/mol): -2469.5635520271
Atomization energy at 298.15 K (kcal/mol): -2486.7114904701
Atomization enthalpy at 298.15 K (kcal/mol): -2502.124366528
Atomization free energy at 298.15 K (kcal/mol): -2289.9441208491