Molecule SMILES: CC1CC2(C1)CCC2
Rotational constants A, B, C (GHz): 5.15371, 1.21296, 1.2096
Dipole moment mu (Debye): 0.0871
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3528
Electronic spatial extent r2 (Bohr^2): 1138.7264
Zero-point vibrational energy (Hartree): 0.200827
Internal energy at 0 K (Hartree): -313.057004
Internal energy at 298.15 K (Hartree): -313.048824
Enthalpy at 298.15 K (Hartree): -313.04788
Free energy at 298.15 K (Hartree): -313.089457
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -2057.605776054
Atomization energy at 298.15 K (kcal/mol): -2072.0259328741
Atomization enthalpy at 298.15 K (kcal/mol): -2084.474456416
Atomization free energy at 298.15 K (kcal/mol): -1911.356645987