Molecule SMILES: OCCC1CO1
Rotational constants A, B, C (GHz): 12.16882, 1.6735, 1.59554
Dipole moment mu (Debye): 1.0902
Isotropic polarizability alpha (Bohr^3): 49.89
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 749.2911
Zero-point vibrational energy (Hartree): 0.118831
Internal energy at 0 K (Hartree): -307.536544
Internal energy at 298.15 K (Hartree): -307.529757
Enthalpy at 298.15 K (Hartree): -307.528812
Free energy at 298.15 K (Hartree): -307.567353
Heat capacity at 298.15 K (cal/mol K): 23.19
Atomization energy at 0 K (kcal/mol): -1266.384698026
Atomization energy at 298.15 K (kcal/mol): -1274.568042895
Atomization enthalpy at 298.15 K (kcal/mol): -1282.273225906
Atomization free energy at 298.15 K (kcal/mol): -1176.959017945