Molecule SMILES: O=C1CC2COC(C1)O2
Rotational constants A, B, C (GHz): 2.82179, 1.66369, 1.48759
Dipole moment mu (Debye): 2.2431
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 937.8282
Zero-point vibrational energy (Hartree): 0.138001
Internal energy at 0 K (Hartree): -458.997182
Internal energy at 298.15 K (Hartree): -458.99018
Enthalpy at 298.15 K (Hartree): -458.989236
Free energy at 298.15 K (Hartree): -459.028893
Heat capacity at 298.15 K (cal/mol K): 27.399
Atomization energy at 0 K (kcal/mol): -1707.2191831611
Atomization energy at 298.15 K (kcal/mol): -1717.934526845
Atomization enthalpy at 298.15 K (kcal/mol): -1727.417442853
Atomization free energy at 298.15 K (kcal/mol): -1590.722137311