Molecule SMILES: CC1=CCCCCOC1
Rotational constants A, B, C (GHz): 2.1796, 1.53098, 1.06037
Dipole moment mu (Debye): 1.2706
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1240.7177
Zero-point vibrational energy (Hartree): 0.207399
Internal energy at 0 K (Hartree): -388.295294
Internal energy at 298.15 K (Hartree): -388.286296
Enthalpy at 298.15 K (Hartree): -388.285352
Free energy at 298.15 K (Hartree): -388.328488
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -2166.6109919531
Atomization energy at 298.15 K (kcal/mol): -2181.4063991551
Atomization enthalpy at 298.15 K (kcal/mol): -2194.447291193
Atomization free energy at 298.15 K (kcal/mol): -2011.4437039781