Molecule SMILES: CC(O)CO
Rotational constants A, B, C (GHz): 6.6508, 4.19317, 3.39441
Dipole moment mu (Debye): 2.2854
Isotropic polarizability alpha (Bohr^3): 42.01
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 438.3028
Zero-point vibrational energy (Hartree): 0.11345
Internal energy at 0 K (Hartree): -269.479234
Internal energy at 298.15 K (Hartree): -269.472993
Enthalpy at 298.15 K (Hartree): -269.472049
Free energy at 298.15 K (Hartree): -269.508213
Heat capacity at 298.15 K (cal/mol K): 22.072
Atomization energy at 0 K (kcal/mol): -1134.270208184
Atomization energy at 298.15 K (kcal/mol): -1141.906992714
Atomization enthalpy at 298.15 K (kcal/mol): -1149.020434738
Atomization free energy at 298.15 K (kcal/mol): -1052.823305038