Molecule SMILES: CC(C)CC1CCCC1
Rotational constants A, B, C (GHz): 3.44856, 0.76697, 0.73689
Dipole moment mu (Debye): 0.089
Isotropic polarizability alpha (Bohr^3): 95.95
HOMO energy (Hartree): -0.294
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.371
Electronic spatial extent r2 (Bohr^2): 1755.834
Zero-point vibrational energy (Hartree): 0.253107
Internal energy at 0 K (Hartree): -353.588002
Internal energy at 298.15 K (Hartree): -353.577483
Enthalpy at 298.15 K (Hartree): -353.576539
Free energy at 298.15 K (Hartree): -353.624575
Heat capacity at 298.15 K (cal/mol K): 39.436
Atomization energy at 0 K (kcal/mol): -2486.2785092601
Atomization energy at 298.15 K (kcal/mol): -2503.6743137581
Atomization enthalpy at 298.15 K (kcal/mol): -2519.087189816
Atomization free energy at 298.15 K (kcal/mol): -2306.745674324