Molecule SMILES: CC1C2CC1C1CCC21
Rotational constants A, B, C (GHz): 2.95794, 1.47361, 1.38649
Dipole moment mu (Debye): 0.0511
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3651
Electronic spatial extent r2 (Bohr^2): 1090.5056
Zero-point vibrational energy (Hartree): 0.209164
Internal energy at 0 K (Hartree): -351.133764
Internal energy at 298.15 K (Hartree): -351.126269
Enthalpy at 298.15 K (Hartree): -351.125325
Free energy at 298.15 K (Hartree): -351.165146
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -2201.925315946
Atomization energy at 298.15 K (kcal/mol): -2217.6644966841
Atomization enthalpy at 298.15 K (kcal/mol): -2230.705388722
Atomization free energy at 298.15 K (kcal/mol): -2045.8770053351