Molecule SMILES: CCC(CC)C1CCC1
Rotational constants A, B, C (GHz): 2.36579, 0.98405, 0.75215
Dipole moment mu (Debye): 0.1095
Isotropic polarizability alpha (Bohr^3): 96.37
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3656
Electronic spatial extent r2 (Bohr^2): 1661.2268
Zero-point vibrational energy (Hartree): 0.25184
Internal energy at 0 K (Hartree): -353.556585
Internal energy at 298.15 K (Hartree): -353.545743
Enthalpy at 298.15 K (Hartree): -353.544798
Free energy at 298.15 K (Hartree): -353.592885
Heat capacity at 298.15 K (cal/mol K): 40.441
Atomization energy at 0 K (kcal/mol): -2466.564059007
Atomization energy at 298.15 K (kcal/mol): -2483.7571780981
Atomization enthalpy at 298.15 K (kcal/mol): -2499.169426647
Atomization free energy at 298.15 K (kcal/mol): -2286.8599141141