Molecule SMILES: C1C(CO1)CO
Rotational constants A, B, C (GHz): 8.4595, 2.35385, 2.05709
Dipole moment mu (Debye): 2.2789
Isotropic polarizability alpha (Bohr^3): 49.3
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 614.496
Zero-point vibrational energy (Hartree): 0.119781
Internal energy at 0 K (Hartree): -307.534482
Internal energy at 298.15 K (Hartree): -307.528025
Enthalpy at 298.15 K (Hartree): -307.527081
Free energy at 298.15 K (Hartree): -307.565064
Heat capacity at 298.15 K (cal/mol K): 21.983
Atomization energy at 0 K (kcal/mol): -1265.0907744681
Atomization energy at 298.15 K (kcal/mol): -1273.481197307
Atomization enthalpy at 298.15 K (kcal/mol): -1281.187007827
Atomization free energy at 298.15 K (kcal/mol): -1175.522649844