Molecule SMILES: CC(O)C1(C)CC1
Rotational constants A, B, C (GHz): 3.64586, 2.01636, 1.97228
Dipole moment mu (Debye): 1.3608
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 804.9382
Zero-point vibrational energy (Hartree): 0.170023
Internal energy at 0 K (Hartree): -310.911163
Internal energy at 298.15 K (Hartree): -310.902805
Enthalpy at 298.15 K (Hartree): -310.901861
Free energy at 298.15 K (Hartree): -310.943092
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1733.604054084
Atomization energy at 298.15 K (kcal/mol): -1745.245601052
Atomization enthalpy at 298.15 K (kcal/mol): -1755.915764088
Atomization free energy at 298.15 K (kcal/mol): -1609.268165806