Molecule SMILES: CCCC(C)CC(C)C
Rotational constants A, B, C (GHz): 3.26153, 0.59875, 0.58016
Dipole moment mu (Debye): 0.0981
Isotropic polarizability alpha (Bohr^3): 100.47
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3704
Electronic spatial extent r2 (Bohr^2): 2180.5016
Zero-point vibrational energy (Hartree): 0.272782
Internal energy at 0 K (Hartree): -354.781176
Internal energy at 298.15 K (Hartree): -354.768717
Enthalpy at 298.15 K (Hartree): -354.767773
Free energy at 298.15 K (Hartree): -354.8198
Heat capacity at 298.15 K (cal/mol K): 45.289
Atomization energy at 0 K (kcal/mol): -2607.1543129121
Atomization energy at 298.15 K (kcal/mol): -2625.1098554381
Atomization enthalpy at 298.15 K (kcal/mol): -2641.708723506
Atomization free energy at 298.15 K (kcal/mol): -2415.537537163