Molecule SMILES: CCCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.55641, 1.02391, 1.007
Dipole moment mu (Debye): 0.1185
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3795
Electronic spatial extent r2 (Bohr^2): 1293.9559
Zero-point vibrational energy (Hartree): 0.201597
Internal energy at 0 K (Hartree): -313.024183
Internal energy at 298.15 K (Hartree): -313.016099
Enthalpy at 298.15 K (Hartree): -313.015154
Free energy at 298.15 K (Hartree): -313.057132
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -2037.010303165
Atomization energy at 298.15 K (kcal/mol): -2051.4907008491
Atomization enthalpy at 298.15 K (kcal/mol): -2063.938596882
Atomization free energy at 298.15 K (kcal/mol): -1891.0724175621