Molecule SMILES: OCCC1CCOC1=O
Rotational constants A, B, C (GHz): 3.42115, 0.94522, 0.77669
Dipole moment mu (Debye): 3.693
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1445.8055
Zero-point vibrational energy (Hartree): 0.159849
Internal energy at 0 K (Hartree): -460.207003
Internal energy at 298.15 K (Hartree): -460.197964
Enthalpy at 298.15 K (Hartree): -460.19702
Free energy at 298.15 K (Hartree): -460.241547
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1838.5411291361
Atomization energy at 298.15 K (kcal/mol): -1849.7553424751
Atomization enthalpy at 298.15 K (kcal/mol): -1860.4242504931
Atomization free energy at 298.15 K (kcal/mol): -1710.4508545111