Molecule SMILES: CC1(CC1)CC2(CC2)C
Rotational constants A, B, C (GHz): 2.92558, 1.04612, 0.98289
Dipole moment mu (Debye): 0.0617
Isotropic polarizability alpha (Bohr^3): 92.51
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1394.5704
Zero-point vibrational energy (Hartree): 0.227825
Internal energy at 0 K (Hartree): -352.34037
Internal energy at 298.15 K (Hartree): -352.330323
Enthalpy at 298.15 K (Hartree): -352.329379
Free energy at 298.15 K (Hartree): -352.374828
Heat capacity at 298.15 K (cal/mol K): 39.42
Atomization energy at 0 K (kcal/mol): -2331.2298204861
Atomization energy at 298.15 K (kcal/mol): -2347.1447037441
Atomization enthalpy at 298.15 K (kcal/mol): -2361.371587792
Atomization free energy at 298.15 K (kcal/mol): -2163.740765787