Molecule SMILES: CC1(O)CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 3.40667, 1.14382, 1.11235
Dipole moment mu (Debye): 2.0206
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1189.0042
Zero-point vibrational energy (Hartree): 0.157707
Internal energy at 0 K (Hartree): -423.017699
Internal energy at 298.15 K (Hartree): -423.009018
Enthalpy at 298.15 K (Hartree): -423.008074
Free energy at 298.15 K (Hartree): -423.051094
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -1856.4270181631
Atomization energy at 298.15 K (kcal/mol): -1867.8665072331
Atomization enthalpy at 298.15 K (kcal/mol): -1878.535415251
Atomization free energy at 298.15 K (kcal/mol): -1727.871759369