Molecule SMILES: C1CCC(C1)(C=O)C=O
Rotational constants A, B, C (GHz): 1.9159, 1.63236, 1.13162
Dipole moment mu (Debye): 1.7924
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1149.0141
Zero-point vibrational energy (Hartree): 0.158472
Internal energy at 0 K (Hartree): -423.061793
Internal energy at 298.15 K (Hartree): -423.052829
Enthalpy at 298.15 K (Hartree): -423.051885
Free energy at 298.15 K (Hartree): -423.097203
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1884.0964000091
Atomization energy at 298.15 K (kcal/mol): -1895.358304032
Atomization enthalpy at 298.15 K (kcal/mol): -1906.02721205
Atomization free energy at 298.15 K (kcal/mol): -1756.80557185