Molecule SMILES: CC1CCOCOC1
Rotational constants A, B, C (GHz): 3.10295, 1.83099, 1.26515
Dipole moment mu (Debye): 2.194
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1002.5266
Zero-point vibrational energy (Hartree): 0.178691
Internal energy at 0 K (Hartree): -386.141595
Internal energy at 298.15 K (Hartree): -386.133647
Enthalpy at 298.15 K (Hartree): -386.132703
Free energy at 298.15 K (Hartree): -386.173835
Heat capacity at 298.15 K (cal/mol K): 30.156
Atomization energy at 0 K (kcal/mol): -1837.6783042611
Atomization energy at 298.15 K (kcal/mol): -1850.465682663
Atomization enthalpy at 298.15 K (kcal/mol): -1861.728214195
Atomization free energy at 298.15 K (kcal/mol): -1704.154429205