Molecule SMILES: OCCCC1OCC1=O
Rotational constants A, B, C (GHz): 4.32327, 0.65716, 0.5964
Dipole moment mu (Debye): 1.3364
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1816.7468
Zero-point vibrational energy (Hartree): 0.156848
Internal energy at 0 K (Hartree): -460.150692
Internal energy at 298.15 K (Hartree): -460.140902
Enthalpy at 298.15 K (Hartree): -460.139957
Free energy at 298.15 K (Hartree): -460.186764
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1803.2054698371
Atomization energy at 298.15 K (kcal/mol): -1813.948423917
Atomization enthalpy at 298.15 K (kcal/mol): -1824.616704426
Atomization free energy at 298.15 K (kcal/mol): -1676.074028964