Molecule SMILES: CC1OC2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.91017, 1.39418, 1.23186
Dipole moment mu (Debye): 2.2121
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1086.8928
Zero-point vibrational energy (Hartree): 0.159626
Internal energy at 0 K (Hartree): -460.129167
Internal energy at 298.15 K (Hartree): -460.121105
Enthalpy at 298.15 K (Hartree): -460.120161
Free energy at 298.15 K (Hartree): -460.161113
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1789.6983386121
Atomization energy at 298.15 K (kcal/mol): -1801.5256282441
Atomization enthalpy at 298.15 K (kcal/mol): -1812.194536262
Atomization free energy at 298.15 K (kcal/mol): -1659.9777956051