Molecule SMILES: CC1CCC2(CC2)C1
Rotational constants A, B, C (GHz): 4.19285, 1.39983, 1.20385
Dipole moment mu (Debye): 0.2273
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 1104.2852
Zero-point vibrational energy (Hartree): 0.201547
Internal energy at 0 K (Hartree): -313.080842
Internal energy at 298.15 K (Hartree): -313.072666
Enthalpy at 298.15 K (Hartree): -313.071722
Free energy at 298.15 K (Hartree): -313.114165
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -2072.564335596
Atomization energy at 298.15 K (kcal/mol): -2086.9870024521
Atomization enthalpy at 298.15 K (kcal/mol): -2099.435525994
Atomization free energy at 298.15 K (kcal/mol): -1926.8611383591