Molecule SMILES: CCC1(O)CC1(O)CO
Rotational constants A, B, C (GHz): 3.25454, 1.00825, 0.89308
Dipole moment mu (Debye): 1.297
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1385.943
Zero-point vibrational energy (Hartree): 0.178953
Internal energy at 0 K (Hartree): -461.340829
Internal energy at 298.15 K (Hartree): -461.330125
Enthalpy at 298.15 K (Hartree): -461.329181
Free energy at 298.15 K (Hartree): -461.376131
Heat capacity at 298.15 K (cal/mol K): 39.772
Atomization energy at 0 K (kcal/mol): -1922.1755286561
Atomization energy at 298.15 K (kcal/mol): -1934.122044998
Atomization enthalpy at 298.15 K (kcal/mol): -1945.976945026
Atomization free energy at 298.15 K (kcal/mol): -1781.1899440811