Molecule SMILES: CCCC1CCC11CC1
Rotational constants A, B, C (GHz): 2.95446, 0.8962, 0.75952
Dipole moment mu (Debye): 0.1845
Isotropic polarizability alpha (Bohr^3): 93.72
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3479
Electronic spatial extent r2 (Bohr^2): 1642.1228
Zero-point vibrational energy (Hartree): 0.228701
Internal energy at 0 K (Hartree): -352.341125
Internal energy at 298.15 K (Hartree): -352.331153
Enthalpy at 298.15 K (Hartree): -352.330209
Free energy at 298.15 K (Hartree): -352.376456
Heat capacity at 298.15 K (cal/mol K): 37.83
Atomization energy at 0 K (kcal/mol): -2331.703589781
Atomization energy at 298.15 K (kcal/mol): -2347.6655362141
Atomization enthalpy at 298.15 K (kcal/mol): -2361.892420262
Atomization free energy at 298.15 K (kcal/mol): -2164.7623504391