Molecule SMILES: CCC1CCC1(C)CC
Rotational constants A, B, C (GHz): 2.67043, 0.96183, 0.88451
Dipole moment mu (Debye): 0.1083
Isotropic polarizability alpha (Bohr^3): 95.94
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3528
Electronic spatial extent r2 (Bohr^2): 1557.0605
Zero-point vibrational energy (Hartree): 0.250955
Internal energy at 0 K (Hartree): -353.56398
Internal energy at 298.15 K (Hartree): -353.552995
Enthalpy at 298.15 K (Hartree): -353.55205
Free energy at 298.15 K (Hartree): -353.599748
Heat capacity at 298.15 K (cal/mol K): 41.595
Atomization energy at 0 K (kcal/mol): -2471.2044880621
Atomization energy at 298.15 K (kcal/mol): -2488.3078733661
Atomization enthalpy at 298.15 K (kcal/mol): -2503.720121915
Atomization free energy at 298.15 K (kcal/mol): -2291.166508381