Molecule SMILES: CC(O)CC1OCC1=O
Rotational constants A, B, C (GHz): 3.40984, 0.94753, 0.78931
Dipole moment mu (Debye): 0.9802
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1446.2386
Zero-point vibrational energy (Hartree): 0.156925
Internal energy at 0 K (Hartree): -460.160513
Internal energy at 298.15 K (Hartree): -460.151146
Enthalpy at 298.15 K (Hartree): -460.150202
Free energy at 298.15 K (Hartree): -460.195254
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1809.3682357261
Atomization energy at 298.15 K (kcal/mol): -1820.3766261131
Atomization enthalpy at 298.15 K (kcal/mol): -1831.045534131
Atomization free energy at 298.15 K (kcal/mol): -1681.401580374