Molecule SMILES: C1CCC(C1)C2CC2
Rotational constants A, B, C (GHz): 4.71873, 1.23429, 1.05807
Dipole moment mu (Debye): 0.07
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1189.1434
Zero-point vibrational energy (Hartree): 0.202528
Internal energy at 0 K (Hartree): -313.076785
Internal energy at 298.15 K (Hartree): -313.068592
Enthalpy at 298.15 K (Hartree): -313.067648
Free energy at 298.15 K (Hartree): -313.110759
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -2070.018531583
Atomization energy at 298.15 K (kcal/mol): -2084.4305307861
Atomization enthalpy at 298.15 K (kcal/mol): -2096.879054328
Atomization free energy at 298.15 K (kcal/mol): -1924.723842705