Molecule SMILES: CCC1(CCCC1)CC
Rotational constants A, B, C (GHz): 2.09974, 1.29127, 1.03947
Dipole moment mu (Debye): 0.0315
Isotropic polarizability alpha (Bohr^3): 94.43
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3634
Electronic spatial extent r2 (Bohr^2): 1375.462
Zero-point vibrational energy (Hartree): 0.252943
Internal energy at 0 K (Hartree): -353.583822
Internal energy at 298.15 K (Hartree): -353.573295
Enthalpy at 298.15 K (Hartree): -353.572351
Free energy at 298.15 K (Hartree): -353.619439
Heat capacity at 298.15 K (cal/mol K): 40.032
Atomization energy at 0 K (kcal/mol): -2483.65552164
Atomization energy at 298.15 K (kcal/mol): -2501.0463060661
Atomization enthalpy at 298.15 K (kcal/mol): -2516.459182124
Atomization free energy at 298.15 K (kcal/mol): -2303.5227881001