Molecule SMILES: CC1OC11CCOC1=O
Rotational constants A, B, C (GHz): 2.80111, 1.4414, 1.09357
Dipole moment mu (Debye): 4.5922
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1121.9192
Zero-point vibrational energy (Hartree): 0.135633
Internal energy at 0 K (Hartree): -458.99165
Internal energy at 298.15 K (Hartree): -458.983373
Enthalpy at 298.15 K (Hartree): -458.982429
Free energy at 298.15 K (Hartree): -459.024894
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1703.7478033731
Atomization energy at 298.15 K (kcal/mol): -1713.6630730821
Atomization enthalpy at 298.15 K (kcal/mol): -1723.14598909
Atomization free energy at 298.15 K (kcal/mol): -1588.2127288201