Molecule SMILES: CC1C2OCC(=O)C12
Rotational constants A, B, C (GHz): 3.11469, 2.03203, 1.71311
Dipole moment mu (Debye): 2.2803
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 825.7191
Zero-point vibrational energy (Hartree): 0.13034
Internal energy at 0 K (Hartree): -383.743935
Internal energy at 298.15 K (Hartree): -383.736655
Enthalpy at 298.15 K (Hartree): -383.735711
Free energy at 298.15 K (Hartree): -383.775607
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1588.8283151491
Atomization energy at 298.15 K (kcal/mol): -1598.480658587
Atomization enthalpy at 298.15 K (kcal/mol): -1607.371206099
Atomization free energy at 298.15 K (kcal/mol): -1481.689938525