Molecule SMILES: CCC(C)(CC)C(C)C
Rotational constants A, B, C (GHz): 1.54979, 1.35329, 1.04149
Dipole moment mu (Debye): 0.0394
Isotropic polarizability alpha (Bohr^3): 98.44
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3653
Electronic spatial extent r2 (Bohr^2): 1469.5587
Zero-point vibrational energy (Hartree): 0.272793
Internal energy at 0 K (Hartree): -354.771137
Internal energy at 298.15 K (Hartree): -354.758887
Enthalpy at 298.15 K (Hartree): -354.757943
Free energy at 298.15 K (Hartree): -354.80798
Heat capacity at 298.15 K (cal/mol K): 46.306
Atomization energy at 0 K (kcal/mol): -2600.8547500611
Atomization energy at 298.15 K (kcal/mol): -2618.9414419681
Atomization enthalpy at 298.15 K (kcal/mol): -2635.540310036
Atomization free energy at 298.15 K (kcal/mol): -2408.120380783