Molecule SMILES: CC1OC(C2CO2)C1=O
Rotational constants A, B, C (GHz): 2.49376, 1.43529, 1.22953
Dipole moment mu (Debye): 2.0287
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1085.6765
Zero-point vibrational energy (Hartree): 0.133907
Internal energy at 0 K (Hartree): -458.936736
Internal energy at 298.15 K (Hartree): -458.928218
Enthalpy at 298.15 K (Hartree): -458.927273
Free energy at 298.15 K (Hartree): -458.970288
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -1669.2887741471
Atomization energy at 298.15 K (kcal/mol): -1679.052814187
Atomization enthalpy at 298.15 K (kcal/mol): -1688.535102686
Atomization free energy at 298.15 K (kcal/mol): -1553.9469723661