Molecule SMILES: CCC(CC)CC(C)C
Rotational constants A, B, C (GHz): 1.75907, 0.91747, 0.73154
Dipole moment mu (Debye): 0.1022
Isotropic polarizability alpha (Bohr^3): 99.76
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3767
Electronic spatial extent r2 (Bohr^2): 1824.8601
Zero-point vibrational energy (Hartree): 0.272898
Internal energy at 0 K (Hartree): -354.778939
Internal energy at 298.15 K (Hartree): -354.766516
Enthalpy at 298.15 K (Hartree): -354.765572
Free energy at 298.15 K (Hartree): -354.817399
Heat capacity at 298.15 K (cal/mol K): 45.312
Atomization energy at 0 K (kcal/mol): -2605.750575279
Atomization energy at 298.15 K (kcal/mol): -2623.7287081291
Atomization enthalpy at 298.15 K (kcal/mol): -2640.327576197
Atomization free energy at 298.15 K (kcal/mol): -2414.0308880541