Molecule SMILES: CC(O)C(C)OC=O
Rotational constants A, B, C (GHz): 2.86327, 1.35257, 1.11517
Dipole moment mu (Debye): 3.2381
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1123.3242
Zero-point vibrational energy (Hartree): 0.150775
Internal energy at 0 K (Hartree): -422.106432
Internal energy at 298.15 K (Hartree): -422.096952
Enthalpy at 298.15 K (Hartree): -422.096008
Free energy at 298.15 K (Hartree): -422.141171
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1679.279972445
Atomization energy at 298.15 K (kcal/mol): -1689.328274062
Atomization enthalpy at 298.15 K (kcal/mol): -1699.404813584
Atomization free energy at 298.15 K (kcal/mol): -1560.4391804801