Molecule SMILES: OCC1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.66707, 0.91596, 0.83833
Dipole moment mu (Debye): 1.5357
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1384.9911
Zero-point vibrational energy (Hartree): 0.159
Internal energy at 0 K (Hartree): -423.010451
Internal energy at 298.15 K (Hartree): -423.001838
Enthalpy at 298.15 K (Hartree): -423.000894
Free energy at 298.15 K (Hartree): -423.044327
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1851.8788329311
Atomization energy at 298.15 K (kcal/mol): -1863.3609926131
Atomization enthalpy at 298.15 K (kcal/mol): -1874.029900631
Atomization free energy at 298.15 K (kcal/mol): -1723.625405966