Molecule SMILES: CC(C)(O)C1COC1=O
Rotational constants A, B, C (GHz): 2.56562, 1.3988, 1.12516
Dipole moment mu (Debye): 3.3484
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1144.528
Zero-point vibrational energy (Hartree): 0.15732
Internal energy at 0 K (Hartree): -460.19676
Internal energy at 298.15 K (Hartree): -460.18743
Enthalpy at 298.15 K (Hartree): -460.186486
Free energy at 298.15 K (Hartree): -460.230628
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -1832.1135544491
Atomization energy at 298.15 K (kcal/mol): -1843.145162669
Atomization enthalpy at 298.15 K (kcal/mol): -1853.814070687
Atomization free energy at 298.15 K (kcal/mol): -1703.5990837401