Molecule SMILES: CC1CCC2OCC2O1
Rotational constants A, B, C (GHz): 2.95186, 1.41639, 1.11156
Dipole moment mu (Debye): 1.7236
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1161.8304
Zero-point vibrational energy (Hartree): 0.183881
Internal energy at 0 K (Hartree): -424.22139
Internal energy at 298.15 K (Hartree): -424.213226
Enthalpy at 298.15 K (Hartree): -424.212281
Free energy at 298.15 K (Hartree): -424.25402
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1983.9023339681
Atomization energy at 298.15 K (kcal/mol): -1997.4433506791
Atomization enthalpy at 298.15 K (kcal/mol): -2009.2976231981
Atomization free energy at 298.15 K (kcal/mol): -1841.4960690171