Molecule SMILES: CC(=O)CC1C2CCC12
Rotational constants A, B, C (GHz): 3.44225, 1.00492, 0.9068
Dipole moment mu (Debye): 2.9596
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1360.9109
Zero-point vibrational energy (Hartree): 0.181989
Internal energy at 0 K (Hartree): -387.080625
Internal energy at 298.15 K (Hartree): -387.071525
Enthalpy at 298.15 K (Hartree): -387.07058
Free energy at 298.15 K (Hartree): -387.115544
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -2032.246882346
Atomization energy at 298.15 K (kcal/mol): -2045.201178142
Atomization enthalpy at 298.15 K (kcal/mol): -2057.055450661
Atomization free energy at 298.15 K (kcal/mol): -1891.533009168