Molecule SMILES: COC1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.74831, 0.94361, 0.8597
Dipole moment mu (Debye): 2.7346
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1377.7112
Zero-point vibrational energy (Hartree): 0.158452
Internal energy at 0 K (Hartree): -423.002996
Internal energy at 298.15 K (Hartree): -422.994388
Enthalpy at 298.15 K (Hartree): -422.993444
Free energy at 298.15 K (Hartree): -423.036829
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1847.2007533361
Atomization energy at 298.15 K (kcal/mol): -1858.6860505631
Atomization enthalpy at 298.15 K (kcal/mol): -1869.354958581
Atomization free energy at 298.15 K (kcal/mol): -1718.9203434841