Molecule SMILES: O=C1CCCOC2CC12
Rotational constants A, B, C (GHz): 2.15568, 1.97543, 1.2298
Dipole moment mu (Debye): 3.2869
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1047.547
Zero-point vibrational energy (Hartree): 0.160637
Internal energy at 0 K (Hartree): -423.032896
Internal energy at 298.15 K (Hartree): -423.025153
Enthalpy at 298.15 K (Hartree): -423.024209
Free energy at 298.15 K (Hartree): -423.065085
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1865.9632724361
Atomization energy at 298.15 K (kcal/mol): -1877.9913649481
Atomization enthalpy at 298.15 K (kcal/mol): -1888.660272966
Atomization free energy at 298.15 K (kcal/mol): -1736.651237788