Molecule SMILES: CCC(C(C)C)C(C)C
Rotational constants A, B, C (GHz): 1.44591, 1.39778, 0.89446
Dipole moment mu (Debye): 0.1313
Isotropic polarizability alpha (Bohr^3): 99.1
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3654
Electronic spatial extent r2 (Bohr^2): 1563.9323
Zero-point vibrational energy (Hartree): 0.273169
Internal energy at 0 K (Hartree): -354.769523
Internal energy at 298.15 K (Hartree): -354.757294
Enthalpy at 298.15 K (Hartree): -354.75635
Free energy at 298.15 K (Hartree): -354.806703
Heat capacity at 298.15 K (cal/mol K): 45.777
Atomization energy at 0 K (kcal/mol): -2599.841950535
Atomization energy at 298.15 K (kcal/mol): -2617.9418201311
Atomization enthalpy at 298.15 K (kcal/mol): -2634.540688199
Atomization free energy at 298.15 K (kcal/mol): -2407.3190517901