Molecule SMILES: COC(CO)CO
Rotational constants A, B, C (GHz): 3.58012, 1.94128, 1.34942
Dipole moment mu (Debye): 1.0933
Isotropic polarizability alpha (Bohr^3): 56.52
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 891.008
Zero-point vibrational energy (Hartree): 0.146813
Internal energy at 0 K (Hartree): -383.966179
Internal energy at 298.15 K (Hartree): -383.957419
Enthalpy at 298.15 K (Hartree): -383.956475
Free energy at 298.15 K (Hartree): -384.000431
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1495.1180036161
Atomization energy at 298.15 K (kcal/mol): -1504.72893146
Atomization enthalpy at 298.15 K (kcal/mol): -1514.213102486
Atomization free energy at 298.15 K (kcal/mol): -1385.098733173