Molecule SMILES: OCC1CCCC=CC1
Rotational constants A, B, C (GHz): 2.90269, 1.08183, 0.84121
Dipole moment mu (Debye): 1.5788
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1421.725
Zero-point vibrational energy (Hartree): 0.207306
Internal energy at 0 K (Hartree): -388.301146
Internal energy at 298.15 K (Hartree): -388.291809
Enthalpy at 298.15 K (Hartree): -388.290864
Free energy at 298.15 K (Hartree): -388.335289
Heat capacity at 298.15 K (cal/mol K): 35.734
Atomization energy at 0 K (kcal/mol): -2170.2831746211
Atomization energy at 298.15 K (kcal/mol): -2184.8658562721
Atomization enthalpy at 298.15 K (kcal/mol): -2197.906120801
Atomization free energy at 298.15 K (kcal/mol): -2015.7113926871