Molecule SMILES: OCC(O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.46415, 1.06572, 1.00841
Dipole moment mu (Debye): 3.4631
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1288.5699
Zero-point vibrational energy (Hartree): 0.156585
Internal energy at 0 K (Hartree): -497.261381
Internal energy at 298.15 K (Hartree): -497.251391
Enthalpy at 298.15 K (Hartree): -497.250447
Free energy at 298.15 K (Hartree): -497.296166
Heat capacity at 298.15 K (cal/mol K): 37.296
Atomization energy at 0 K (kcal/mol): -1735.9879607751
Atomization energy at 298.15 K (kcal/mol): -1746.604785546
Atomization enthalpy at 298.15 K (kcal/mol): -1757.273693564
Atomization free energy at 298.15 K (kcal/mol): -1607.7928921471