Molecule SMILES: CC1OCOC11CCC1
Rotational constants A, B, C (GHz): 2.62448, 1.51675, 1.24546
Dipole moment mu (Debye): 1.2118
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1109.1803
Zero-point vibrational energy (Hartree): 0.182856
Internal energy at 0 K (Hartree): -424.223214
Internal energy at 298.15 K (Hartree): -424.214532
Enthalpy at 298.15 K (Hartree): -424.213588
Free energy at 298.15 K (Hartree): -424.257127
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -1985.046910384
Atomization energy at 298.15 K (kcal/mol): -1998.2628774331
Atomization enthalpy at 298.15 K (kcal/mol): -2010.117777461
Atomization free energy at 298.15 K (kcal/mol): -1843.44573948