Molecule SMILES: CCCC(CC)CCC
Rotational constants A, B, C (GHz): 1.52871, 0.86407, 0.58897
Dipole moment mu (Debye): 0.0659
Isotropic polarizability alpha (Bohr^3): 100.63
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.384
Electronic spatial extent r2 (Bohr^2): 2082.6845
Zero-point vibrational energy (Hartree): 0.273328
Internal energy at 0 K (Hartree): -354.779166
Internal energy at 298.15 K (Hartree): -354.766692
Enthalpy at 298.15 K (Hartree): -354.765748
Free energy at 298.15 K (Hartree): -354.818016
Heat capacity at 298.15 K (cal/mol K): 44.72
Atomization energy at 0 K (kcal/mol): -2605.893019822
Atomization energy at 298.15 K (kcal/mol): -2623.8391497131
Atomization enthalpy at 298.15 K (kcal/mol): -2640.438017781
Atomization free energy at 298.15 K (kcal/mol): -2414.4180611071