Molecule SMILES: CC1(O)C2OC1C2CO
Rotational constants A, B, C (GHz): 3.16669, 1.2057, 0.97771
Dipole moment mu (Debye): 3.0931
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1231.3986
Zero-point vibrational energy (Hartree): 0.156423
Internal energy at 0 K (Hartree): -460.075913
Internal energy at 298.15 K (Hartree): -460.066692
Enthalpy at 298.15 K (Hartree): -460.065748
Free energy at 298.15 K (Hartree): -460.110275
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -1756.2809743261
Atomization energy at 298.15 K (kcal/mol): -1767.380981027
Atomization enthalpy at 298.15 K (kcal/mol): -1778.049889045
Atomization free energy at 298.15 K (kcal/mol): -1628.076493063