Molecule SMILES: CC(C)C(C)C(C)C
Rotational constants A, B, C (GHz): 2.70599, 1.31542, 1.11592
Dipole moment mu (Debye): 0.0829
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3687
Electronic spatial extent r2 (Bohr^2): 1274.8404
Zero-point vibrational energy (Hartree): 0.244372
Internal energy at 0 K (Hartree): -315.48839
Internal energy at 298.15 K (Hartree): -315.47737
Enthalpy at 298.15 K (Hartree): -315.476426
Free energy at 298.15 K (Hartree): -315.524083
Heat capacity at 298.15 K (cal/mol K): 40.965
Atomization energy at 0 K (kcal/mol): -2327.6191337
Atomization energy at 298.15 K (kcal/mol): -2343.8113759361
Atomization enthalpy at 298.15 K (kcal/mol): -2358.631883498
Atomization free energy at 298.15 K (kcal/mol): -2156.6612092491