Molecule SMILES: CC1CCOCC(=O)C1
Rotational constants A, B, C (GHz): 2.09168, 1.5335, 0.97734
Dipole moment mu (Debye): 2.4875
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1252.4049
Zero-point vibrational energy (Hartree): 0.183033
Internal energy at 0 K (Hartree): -424.2544
Internal energy at 298.15 K (Hartree): -424.245557
Enthalpy at 298.15 K (Hartree): -424.244613
Free energy at 298.15 K (Hartree): -424.288073
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -2004.616406058
Atomization energy at 298.15 K (kcal/mol): -2017.7313441581
Atomization enthalpy at 298.15 K (kcal/mol): -2029.5862441861
Atomization free energy at 298.15 K (kcal/mol): -1862.864632994