Molecule SMILES: OCC1=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.04498, 1.24388, 0.94318
Dipole moment mu (Debye): 3.109
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1184.6011
Zero-point vibrational energy (Hartree): 0.111975
Internal energy at 0 K (Hartree): -457.752604
Internal energy at 298.15 K (Hartree): -457.744763
Enthalpy at 298.15 K (Hartree): -457.743819
Free energy at 298.15 K (Hartree): -457.78534
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1554.0869068731
Atomization energy at 298.15 K (kcal/mol): -1562.4986650181
Atomization enthalpy at 298.15 K (kcal/mol): -1570.795589016
Atomization free energy at 298.15 K (kcal/mol): -1451.6040195201