Molecule SMILES: CC(C=O)(C=O)OC
Rotational constants A, B, C (GHz): 2.54432, 1.80214, 1.39248
Dipole moment mu (Debye): 3.4559
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 950.1977
Zero-point vibrational energy (Hartree): 0.125202
Internal energy at 0 K (Hartree): -420.876262
Internal energy at 298.15 K (Hartree): -420.866789
Enthalpy at 298.15 K (Hartree): -420.865845
Free energy at 298.15 K (Hartree): -420.910823
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1535.1888458291
Atomization energy at 298.15 K (kcal/mol): -1543.464434521
Atomization enthalpy at 298.15 K (kcal/mol): -1552.354982033
Atomization free energy at 298.15 K (kcal/mol): -1429.607319034