Molecule SMILES: CC(O)C1C(O)CC1O
Rotational constants A, B, C (GHz): 2.31249, 1.36091, 1.0967
Dipole moment mu (Debye): 2.9703
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1207.1168
Zero-point vibrational energy (Hartree): 0.181993
Internal energy at 0 K (Hartree): -461.347273
Internal energy at 298.15 K (Hartree): -461.33789
Enthalpy at 298.15 K (Hartree): -461.336945
Free energy at 298.15 K (Hartree): -461.381189
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -1926.219196652
Atomization energy at 298.15 K (kcal/mol): -1938.994652383
Atomization enthalpy at 298.15 K (kcal/mol): -1950.848924902
Atomization free energy at 298.15 K (kcal/mol): -1784.363884603