Molecule SMILES: CCC(=O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.62399, 1.00497, 0.97088
Dipole moment mu (Debye): 2.6172
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1350.4126
Zero-point vibrational energy (Hartree): 0.181734
Internal energy at 0 K (Hartree): -387.085238
Internal energy at 298.15 K (Hartree): -387.076021
Enthalpy at 298.15 K (Hartree): -387.075077
Free energy at 298.15 K (Hartree): -387.120298
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -2035.1415813631
Atomization energy at 298.15 K (kcal/mol): -2048.0224586061
Atomization enthalpy at 298.15 K (kcal/mol): -2059.877358634
Atomization free energy at 298.15 K (kcal/mol): -1894.516186954