Molecule SMILES: CC1CC2(CO2)C1C=O
Rotational constants A, B, C (GHz): 2.14588, 1.50012, 1.00452
Dipole moment mu (Debye): 3.7177
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1213.5457
Zero-point vibrational energy (Hartree): 0.157052
Internal energy at 0 K (Hartree): -423.002203
Internal energy at 298.15 K (Hartree): -422.993152
Enthalpy at 298.15 K (Hartree): -422.992208
Free energy at 298.15 K (Hartree): -423.036683
Heat capacity at 298.15 K (cal/mol K): 33.166
Atomization energy at 0 K (kcal/mol): -1846.7031386991
Atomization energy at 298.15 K (kcal/mol): -1857.9104494391
Atomization enthalpy at 298.15 K (kcal/mol): -1868.579357457
Atomization free energy at 298.15 K (kcal/mol): -1718.82872717