Molecule SMILES: C1CC2(C=C1)OCCO2
Rotational constants A, B, C (GHz): 3.81152, 1.26055, 1.22663
Dipole moment mu (Debye): 0.5447
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1106.1392
Zero-point vibrational energy (Hartree): 0.160653
Internal energy at 0 K (Hartree): -423.042555
Internal energy at 298.15 K (Hartree): -423.034755
Enthalpy at 298.15 K (Hartree): -423.033811
Free energy at 298.15 K (Hartree): -423.075878
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1872.0243818671
Atomization energy at 298.15 K (kcal/mol): -1884.0167063661
Atomization enthalpy at 298.15 K (kcal/mol): -1894.685614384
Atomization free energy at 298.15 K (kcal/mol): -1743.4239424251