Molecule SMILES: CC1OC2C(O)C2(C)O1
Rotational constants A, B, C (GHz): 2.42624, 1.56732, 1.29918
Dipole moment mu (Debye): 2.2329
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1080.0304
Zero-point vibrational energy (Hartree): 0.157463
Internal energy at 0 K (Hartree): -460.144895
Internal energy at 298.15 K (Hartree): -460.136068
Enthalpy at 298.15 K (Hartree): -460.135124
Free energy at 298.15 K (Hartree): -460.177992
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1799.5678001641
Atomization energy at 298.15 K (kcal/mol): -1810.915045411
Atomization enthalpy at 298.15 K (kcal/mol): -1821.583953429
Atomization free energy at 298.15 K (kcal/mol): -1670.5695200161