Molecule SMILES: OCC12OC1C=CC2=O
Rotational constants A, B, C (GHz): 2.83622, 1.66263, 1.17846
Dipole moment mu (Debye): 4.3626
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1006.6885
Zero-point vibrational energy (Hartree): 0.112455
Internal energy at 0 K (Hartree): -457.755176
Internal energy at 298.15 K (Hartree): -457.747603
Enthalpy at 298.15 K (Hartree): -457.746659
Free energy at 298.15 K (Hartree): -457.78726
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1555.7008600211
Atomization energy at 298.15 K (kcal/mol): -1564.280790578
Atomization enthalpy at 298.15 K (kcal/mol): -1572.577714576
Atomization free energy at 298.15 K (kcal/mol): -1452.8088368