Molecule SMILES: CCC(=O)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.78688, 0.9715, 0.93145
Dipole moment mu (Debye): 2.3776
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1467.781
Zero-point vibrational energy (Hartree): 0.20346
Internal energy at 0 K (Hartree): -388.314413
Internal energy at 298.15 K (Hartree): -388.303655
Enthalpy at 298.15 K (Hartree): -388.302711
Free energy at 298.15 K (Hartree): -388.350536
Heat capacity at 298.15 K (cal/mol K): 38.984
Atomization energy at 0 K (kcal/mol): -2178.6083365241
Atomization energy at 298.15 K (kcal/mol): -2192.299327886
Atomization enthalpy at 298.15 K (kcal/mol): -2205.340219924
Atomization free energy at 298.15 K (kcal/mol): -2025.27902241