Molecule SMILES: CCC(CC)CC1CC1
Rotational constants A, B, C (GHz): 1.93247, 0.93939, 0.72032
Dipole moment mu (Debye): 0.1332
Isotropic polarizability alpha (Bohr^3): 96.53
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3595
Electronic spatial extent r2 (Bohr^2): 1759.7583
Zero-point vibrational energy (Hartree): 0.251079
Internal energy at 0 K (Hartree): -353.555361
Internal energy at 298.15 K (Hartree): -353.544077
Enthalpy at 298.15 K (Hartree): -353.543133
Free energy at 298.15 K (Hartree): -353.592747
Heat capacity at 298.15 K (cal/mol K): 41.498
Atomization energy at 0 K (kcal/mol): -2465.795987991
Atomization energy at 298.15 K (kcal/mol): -2482.7117481041
Atomization enthalpy at 298.15 K (kcal/mol): -2498.124624162
Atomization free energy at 298.15 K (kcal/mol): -2286.773317872