Molecule SMILES: C1C(=O)CC12CO2
Rotational constants A, B, C (GHz): 7.85263, 1.80391, 1.66532
Dipole moment mu (Debye): 2.15
Isotropic polarizability alpha (Bohr^3): 54.39
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 728.8313
Zero-point vibrational energy (Hartree): 0.099981
Internal energy at 0 K (Hartree): -344.434438
Internal energy at 298.15 K (Hartree): -344.42818
Enthalpy at 298.15 K (Hartree): -344.427235
Free energy at 298.15 K (Hartree): -344.464832
Heat capacity at 298.15 K (cal/mol K): 23.226
Atomization energy at 0 K (kcal/mol): -1298.806833038
Atomization energy at 298.15 K (kcal/mol): -1306.434204933
Atomization enthalpy at 298.15 K (kcal/mol): -1313.54576443
Atomization free energy at 298.15 K (kcal/mol): -1213.3645800891