Molecule SMILES: CCCC(C)CC
Rotational constants A, B, C (GHz): 5.74284, 1.08531, 0.97761
Dipole moment mu (Debye): 0.0449
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2976
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.383
Electronic spatial extent r2 (Bohr^2): 1297.8598
Zero-point vibrational energy (Hartree): 0.216515
Internal energy at 0 K (Hartree): -276.204532
Internal energy at 298.15 K (Hartree): -276.194768
Enthalpy at 298.15 K (Hartree): -276.193824
Free energy at 298.15 K (Hartree): -276.239054
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -2053.68635484
Atomization energy at 298.15 K (kcal/mol): -2068.0004626391
Atomization enthalpy at 298.15 K (kcal/mol): -2081.042609695
Atomization free energy at 298.15 K (kcal/mol): -1904.491697527