Molecule SMILES: CC(CO)(CO)OC=O
Rotational constants A, B, C (GHz): 2.40678, 1.10934, 0.95883
Dipole moment mu (Debye): 4.8739
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1297.6733
Zero-point vibrational energy (Hartree): 0.155099
Internal energy at 0 K (Hartree): -497.307043
Internal energy at 298.15 K (Hartree): -497.296167
Enthalpy at 298.15 K (Hartree): -497.295223
Free energy at 298.15 K (Hartree): -497.34346
Heat capacity at 298.15 K (cal/mol K): 37.805
Atomization energy at 0 K (kcal/mol): -1764.6412767331
Atomization energy at 298.15 K (kcal/mol): -1774.70212853
Atomization enthalpy at 298.15 K (kcal/mol): -1785.3710365481
Atomization free energy at 298.15 K (kcal/mol): -1637.470302793