Molecule SMILES: CC(O)C1OCCC1O
Rotational constants A, B, C (GHz): 2.44652, 1.39924, 0.97049
Dipole moment mu (Debye): 2.2227
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1251.8539
Zero-point vibrational energy (Hartree): 0.182534
Internal energy at 0 K (Hartree): -461.36758
Internal energy at 298.15 K (Hartree): -461.358262
Enthalpy at 298.15 K (Hartree): -461.357318
Free energy at 298.15 K (Hartree): -461.401836
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -1938.9620219151
Atomization energy at 298.15 K (kcal/mol): -1951.7782657311
Atomization enthalpy at 298.15 K (kcal/mol): -1963.6331657591
Atomization free energy at 298.15 K (kcal/mol): -1797.320062926