Molecule SMILES: CCCC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.14571, 0.84277, 0.81923
Dipole moment mu (Debye): 0.0633
Isotropic polarizability alpha (Bohr^3): 92.76
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3758
Electronic spatial extent r2 (Bohr^2): 1577.5595
Zero-point vibrational energy (Hartree): 0.231509
Internal energy at 0 K (Hartree): -352.357248
Internal energy at 298.15 K (Hartree): -352.348427
Enthalpy at 298.15 K (Hartree): -352.347483
Free energy at 298.15 K (Hartree): -352.390922
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -2341.8209173881
Atomization energy at 298.15 K (kcal/mol): -2358.5051266801
Atomization enthalpy at 298.15 K (kcal/mol): -2372.732010728
Atomization free energy at 298.15 K (kcal/mol): -2173.839895633