Molecule SMILES: CC1OCC2(CO2)C=C1
Rotational constants A, B, C (GHz): 3.91037, 1.16422, 1.0175
Dipole moment mu (Debye): 2.5176
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1217.7344
Zero-point vibrational energy (Hartree): 0.159106
Internal energy at 0 K (Hartree): -423.012632
Internal energy at 298.15 K (Hartree): -423.004471
Enthalpy at 298.15 K (Hartree): -423.003527
Free energy at 298.15 K (Hartree): -423.045274
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1853.2474300601
Atomization energy at 298.15 K (kcal/mol): -1865.0132238101
Atomization enthalpy at 298.15 K (kcal/mol): -1875.682131828
Atomization free energy at 298.15 K (kcal/mol): -1724.219656989