Molecule SMILES: C1C(CO1)(CO)CO
Rotational constants A, B, C (GHz): 2.89334, 1.69871, 1.38522
Dipole moment mu (Debye): 3.715
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 954.4001
Zero-point vibrational energy (Hartree): 0.153298
Internal energy at 0 K (Hartree): -422.039749
Internal energy at 298.15 K (Hartree): -422.031138
Enthalpy at 298.15 K (Hartree): -422.030193
Free energy at 298.15 K (Hartree): -422.074042
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1637.435789798
Atomization energy at 298.15 K (kcal/mol): -1648.0293967361
Atomization enthalpy at 298.15 K (kcal/mol): -1658.105308749
Atomization free energy at 298.15 K (kcal/mol): -1518.315128819