Molecule SMILES: CC1CC(C2CO2)C1=O
Rotational constants A, B, C (GHz): 3.53052, 0.99632, 0.83935
Dipole moment mu (Debye): 1.5701
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1393.4034
Zero-point vibrational energy (Hartree): 0.157471
Internal energy at 0 K (Hartree): -423.013073
Internal energy at 298.15 K (Hartree): -423.003947
Enthalpy at 298.15 K (Hartree): -423.003003
Free energy at 298.15 K (Hartree): -423.047993
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1853.5241615291
Atomization energy at 298.15 K (kcal/mol): -1864.6844090941
Atomization enthalpy at 298.15 K (kcal/mol): -1875.353317112
Atomization free energy at 298.15 K (kcal/mol): -1725.9258539601