Molecule SMILES: CC(O)C1OC1C1CO1
Rotational constants A, B, C (GHz): 2.84898, 1.08947, 1.00594
Dipole moment mu (Debye): 1.9346
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1283.8606
Zero-point vibrational energy (Hartree): 0.156674
Internal energy at 0 K (Hartree): -460.109846
Internal energy at 298.15 K (Hartree): -460.100339
Enthalpy at 298.15 K (Hartree): -460.099395
Free energy at 298.15 K (Hartree): -460.144968
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -1777.5742372231
Atomization energy at 298.15 K (kcal/mol): -1788.4947763501
Atomization enthalpy at 298.15 K (kcal/mol): -1799.1636843681
Atomization free energy at 298.15 K (kcal/mol): -1649.8466628