Molecule SMILES: OCC1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.43409, 1.41997, 1.02675
Dipole moment mu (Debye): 2.3533
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1186.1911
Zero-point vibrational energy (Hartree): 0.158987
Internal energy at 0 K (Hartree): -423.006961
Internal energy at 298.15 K (Hartree): -422.998417
Enthalpy at 298.15 K (Hartree): -422.997473
Free energy at 298.15 K (Hartree): -423.040561
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1849.6888265211
Atomization energy at 298.15 K (kcal/mol): -1861.2142843241
Atomization enthalpy at 298.15 K (kcal/mol): -1871.883192342
Atomization free energy at 298.15 K (kcal/mol): -1721.2622070721