Molecule SMILES: CC1(CC=O)CC2OC12
Rotational constants A, B, C (GHz): 3.97008, 0.98424, 0.9293
Dipole moment mu (Debye): 2.2348
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1287.1093
Zero-point vibrational energy (Hartree): 0.156651
Internal energy at 0 K (Hartree): -422.995171
Internal energy at 298.15 K (Hartree): -422.986266
Enthalpy at 298.15 K (Hartree): -422.985322
Free energy at 298.15 K (Hartree): -423.029229
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1842.2904954111
Atomization energy at 298.15 K (kcal/mol): -1853.589422465
Atomization enthalpy at 298.15 K (kcal/mol): -1864.258330483
Atomization free energy at 298.15 K (kcal/mol): -1714.151275084