Molecule SMILES: OCCC1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.24907, 1.06143, 0.95281
Dipole moment mu (Debye): 3.5006
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1332.105
Zero-point vibrational energy (Hartree): 0.156043
Internal energy at 0 K (Hartree): -497.254038
Internal energy at 298.15 K (Hartree): -497.243714
Enthalpy at 298.15 K (Hartree): -497.24277
Free energy at 298.15 K (Hartree): -497.289433
Heat capacity at 298.15 K (cal/mol K): 37.793
Atomization energy at 0 K (kcal/mol): -1731.3801621881
Atomization energy at 298.15 K (kcal/mol): -1741.7873989531
Atomization enthalpy at 298.15 K (kcal/mol): -1752.4563069711
Atomization free energy at 298.15 K (kcal/mol): -1603.56787405