Molecule SMILES: CC1C2OCOC1C2=O
Rotational constants A, B, C (GHz): 2.41027, 1.76395, 1.52489
Dipole moment mu (Debye): 1.7593
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 951.5084
Zero-point vibrational energy (Hartree): 0.136279
Internal energy at 0 K (Hartree): -458.944766
Internal energy at 298.15 K (Hartree): -458.937117
Enthalpy at 298.15 K (Hartree): -458.936173
Free energy at 298.15 K (Hartree): -458.976748
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -1674.3276714171
Atomization energy at 298.15 K (kcal/mol): -1684.637016778
Atomization enthalpy at 298.15 K (kcal/mol): -1694.119932786
Atomization free energy at 298.15 K (kcal/mol): -1558.000680506