Molecule SMILES: OCC1(O)C(O)CC1O
Rotational constants A, B, C (GHz): 2.03305, 1.53141, 1.19822
Dipole moment mu (Debye): 3.7498
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1118.0895
Zero-point vibrational energy (Hartree): 0.15746
Internal energy at 0 K (Hartree): -497.276363
Internal energy at 298.15 K (Hartree): -497.266745
Enthalpy at 298.15 K (Hartree): -497.265801
Free energy at 298.15 K (Hartree): -497.310179
Heat capacity at 298.15 K (cal/mol K): 36.532
Atomization energy at 0 K (kcal/mol): -1745.3893006131
Atomization energy at 298.15 K (kcal/mol): -1756.239558732
Atomization enthalpy at 298.15 K (kcal/mol): -1766.90846675
Atomization free energy at 298.15 K (kcal/mol): -1616.586175764