Molecule SMILES: OC1CCC2(CO2)C=C1
Rotational constants A, B, C (GHz): 3.85625, 1.11183, 0.96983
Dipole moment mu (Debye): 1.2541
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1235.0975
Zero-point vibrational energy (Hartree): 0.159975
Internal energy at 0 K (Hartree): -423.019703
Internal energy at 298.15 K (Hartree): -423.01161
Enthalpy at 298.15 K (Hartree): -423.010666
Free energy at 298.15 K (Hartree): -423.052276
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1857.6845461991
Atomization energy at 298.15 K (kcal/mol): -1869.4930105611
Atomization enthalpy at 298.15 K (kcal/mol): -1880.161918579
Atomization free energy at 298.15 K (kcal/mol): -1728.6134750071