Molecule SMILES: O=CC12COC(C1)OC2
Rotational constants A, B, C (GHz): 3.2998, 1.44776, 1.2804
Dipole moment mu (Debye): 2.0039
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 998.9326
Zero-point vibrational energy (Hartree): 0.137371
Internal energy at 0 K (Hartree): -458.973478
Internal energy at 298.15 K (Hartree): -458.966262
Enthalpy at 298.15 K (Hartree): -458.965318
Free energy at 298.15 K (Hartree): -459.005382
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1692.3447098251
Atomization energy at 298.15 K (kcal/mol): -1702.925766583
Atomization enthalpy at 298.15 K (kcal/mol): -1712.408682591
Atomization free energy at 298.15 K (kcal/mol): -1575.968773212