Molecule SMILES: CCC(CC)CC
Rotational constants A, B, C (GHz): 2.15815, 2.15629, 1.20552
Dipole moment mu (Debye): 0.0428
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3891
Electronic spatial extent r2 (Bohr^2): 1106.1305
Zero-point vibrational energy (Hartree): 0.216646
Internal energy at 0 K (Hartree): -276.202311
Internal energy at 298.15 K (Hartree): -276.192573
Enthalpy at 298.15 K (Hartree): -276.191629
Free energy at 298.15 K (Hartree): -276.236685
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -2052.292657351
Atomization energy at 298.15 K (kcal/mol): -2066.623080384
Atomization enthalpy at 298.15 K (kcal/mol): -2079.66522744
Atomization free energy at 298.15 K (kcal/mol): -1903.0051287061