Molecule SMILES: CCC(=O)CC1(CC1)C
Rotational constants A, B, C (GHz): 2.92358, 0.95547, 0.84363
Dipole moment mu (Debye): 2.3691
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1510.0064
Zero-point vibrational energy (Hartree): 0.203221
Internal energy at 0 K (Hartree): -388.309036
Internal energy at 298.15 K (Hartree): -388.298463
Enthalpy at 298.15 K (Hartree): -388.297519
Free energy at 298.15 K (Hartree): -388.345672
Heat capacity at 298.15 K (cal/mol K): 38.671
Atomization energy at 0 K (kcal/mol): -2175.234220631
Atomization energy at 298.15 K (kcal/mol): -2189.0413011581
Atomization enthalpy at 298.15 K (kcal/mol): -2202.082193196
Atomization free energy at 298.15 K (kcal/mol): -2022.226818634