Molecule SMILES: C1CC2(C1=O)COC2
Rotational constants A, B, C (GHz): 3.54725, 1.79735, 1.46886
Dipole moment mu (Debye): 3.1724
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 882.1565
Zero-point vibrational energy (Hartree): 0.129835
Internal energy at 0 K (Hartree): -383.721169
Internal energy at 298.15 K (Hartree): -383.713676
Enthalpy at 298.15 K (Hartree): -383.712732
Free energy at 298.15 K (Hartree): -383.754727
Heat capacity at 298.15 K (cal/mol K): 26.714
Atomization energy at 0 K (kcal/mol): -1574.542445255
Atomization energy at 298.15 K (kcal/mol): -1584.0611292761
Atomization enthalpy at 298.15 K (kcal/mol): -1592.951676788
Atomization free energy at 298.15 K (kcal/mol): -1468.5875506051