Molecule SMILES: C(CCO)CO
Rotational constants A, B, C (GHz): 17.20216, 1.14331, 1.10143
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 53.58
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1019.4799
Zero-point vibrational energy (Hartree): 0.141711
Internal energy at 0 K (Hartree): -308.757991
Internal energy at 298.15 K (Hartree): -308.749984
Enthalpy at 298.15 K (Hartree): -308.74904
Free energy at 298.15 K (Hartree): -308.79022
Heat capacity at 298.15 K (cal/mol K): 26.875
Atomization energy at 0 K (kcal/mol): -1405.002063635
Atomization energy at 298.15 K (kcal/mol): -1414.196953012
Atomization enthalpy at 298.15 K (kcal/mol): -1423.088755542
Atomization free energy at 298.15 K (kcal/mol): -1303.096484562