Molecule SMILES: CC1=CCC2CC2CC1
Rotational constants A, B, C (GHz): 3.10431, 1.25337, 0.982
Dipole moment mu (Debye): 0.2873
Isotropic polarizability alpha (Bohr^3): 91.71
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1293.6435
Zero-point vibrational energy (Hartree): 0.207887
Internal energy at 0 K (Hartree): -351.162849
Internal energy at 298.15 K (Hartree): -351.154298
Enthalpy at 298.15 K (Hartree): -351.153354
Free energy at 298.15 K (Hartree): -351.195543
Heat capacity at 298.15 K (cal/mol K): 34.507
Atomization energy at 0 K (kcal/mol): -2220.176415211
Atomization energy at 298.15 K (kcal/mol): -2235.2529464451
Atomization enthalpy at 298.15 K (kcal/mol): -2248.293838483
Atomization free energy at 298.15 K (kcal/mol): -2064.951396408