Molecule SMILES: CC1C2CC1C21CC1
Rotational constants A, B, C (GHz): 4.63726, 1.59293, 1.4163
Dipole moment mu (Debye): 0.1599
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.1056
HOMO-LUMO gap (Hartree): 0.369
Electronic spatial extent r2 (Bohr^2): 969.1143
Zero-point vibrational energy (Hartree): 0.177739
Internal energy at 0 K (Hartree): -311.799549
Internal energy at 298.15 K (Hartree): -311.792211
Enthalpy at 298.15 K (Hartree): -311.791267
Free energy at 298.15 K (Hartree): -311.830588
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1896.393066373
Atomization energy at 298.15 K (kcal/mol): -1909.5644802831
Atomization enthalpy at 298.15 K (kcal/mol): -1920.827011815
Atomization free energy at 298.15 K (kcal/mol): -1762.627600352