Molecule SMILES: CC1=CCCCC2OC12
Rotational constants A, B, C (GHz): 2.388, 1.60762, 1.2187
Dipole moment mu (Debye): 1.6132
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1129.0272
Zero-point vibrational energy (Hartree): 0.184014
Internal energy at 0 K (Hartree): -387.085987
Internal energy at 298.15 K (Hartree): -387.077592
Enthalpy at 298.15 K (Hartree): -387.076648
Free energy at 298.15 K (Hartree): -387.118597
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -2035.6115856041
Atomization energy at 298.15 K (kcal/mol): -2049.0082752451
Atomization enthalpy at 298.15 K (kcal/mol): -2060.863175273
Atomization free energy at 298.15 K (kcal/mol): -1893.4487941451