Molecule SMILES: OCC1OCCC1=O
Rotational constants A, B, C (GHz): 3.1328, 1.79691, 1.25803
Dipole moment mu (Debye): 3.0457
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 946.4297
Zero-point vibrational energy (Hartree): 0.130431
Internal energy at 0 K (Hartree): -420.891389
Internal energy at 298.15 K (Hartree): -420.883701
Enthalpy at 298.15 K (Hartree): -420.882757
Free energy at 298.15 K (Hartree): -420.923913
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1544.6811744721
Atomization energy at 298.15 K (kcal/mol): -1554.076866729
Atomization enthalpy at 298.15 K (kcal/mol): -1562.9674142411
Atomization free energy at 298.15 K (kcal/mol): -1437.821411844