Molecule SMILES: OCC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.12722, 1.71342, 1.56614
Dipole moment mu (Debye): 1.4277
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 881.2434
Zero-point vibrational energy (Hartree): 0.154842
Internal energy at 0 K (Hartree): -347.762492
Internal energy at 298.15 K (Hartree): -347.75537
Enthalpy at 298.15 K (Hartree): -347.754426
Free energy at 298.15 K (Hartree): -347.79371
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1736.806232511
Atomization energy at 298.15 K (kcal/mol): -1748.3354553681
Atomization enthalpy at 298.15 K (kcal/mol): -1758.41199489
Atomization free energy at 298.15 K (kcal/mol): -1616.268028701