Molecule SMILES: OCC1OC2C1CC2=O
Rotational constants A, B, C (GHz): 3.21825, 1.12332, 1.08925
Dipole moment mu (Debye): 3.1421
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1166.8967
Zero-point vibrational energy (Hartree): 0.135163
Internal energy at 0 K (Hartree): -458.930492
Internal energy at 298.15 K (Hartree): -458.922321
Enthalpy at 298.15 K (Hartree): -458.921377
Free energy at 298.15 K (Hartree): -458.963972
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1665.3706079511
Atomization energy at 298.15 K (kcal/mol): -1675.352393614
Atomization enthalpy at 298.15 K (kcal/mol): -1684.835309622
Atomization free energy at 298.15 K (kcal/mol): -1549.9836255221