Molecule SMILES: CC1OC11COC(=O)C1
Rotational constants A, B, C (GHz): 4.38853, 1.04541, 0.93945
Dipole moment mu (Debye): 4.7725
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1247.0933
Zero-point vibrational energy (Hartree): 0.135016
Internal energy at 0 K (Hartree): -458.993868
Internal energy at 298.15 K (Hartree): -458.985584
Enthalpy at 298.15 K (Hartree): -458.98464
Free energy at 298.15 K (Hartree): -459.02726
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1705.1396183351
Atomization energy at 298.15 K (kcal/mol): -1715.050495481
Atomization enthalpy at 298.15 K (kcal/mol): -1724.533411489
Atomization free energy at 298.15 K (kcal/mol): -1589.697415114