Molecule SMILES: CC1=CCC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.83478, 1.50044, 1.09554
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1132.7926
Zero-point vibrational energy (Hartree): 0.158648
Internal energy at 0 K (Hartree): -423.023361
Internal energy at 298.15 K (Hartree): -423.014833
Enthalpy at 298.15 K (Hartree): -423.013889
Free energy at 298.15 K (Hartree): -423.056224
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1859.9799741211
Atomization energy at 298.15 K (kcal/mol): -1871.5154720681
Atomization enthalpy at 298.15 K (kcal/mol): -1882.184380086
Atomization free energy at 298.15 K (kcal/mol): -1731.0908805391