Molecule SMILES: COC1OCC(O)C1=O
Rotational constants A, B, C (GHz): 2.94337, 1.27229, 1.00995
Dipole moment mu (Debye): 1.934
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1187.1239
Zero-point vibrational energy (Hartree): 0.134394
Internal energy at 0 K (Hartree): -496.099733
Internal energy at 298.15 K (Hartree): -496.090803
Enthalpy at 298.15 K (Hartree): -496.089859
Free energy at 298.15 K (Hartree): -496.133893
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1634.8950058571
Atomization energy at 298.15 K (kcal/mol): -1644.39988468
Atomization enthalpy at 298.15 K (kcal/mol): -1653.882800688
Atomization free energy at 298.15 K (kcal/mol): -1519.678705876