Molecule SMILES: CC1COC(C1)C1CO1
Rotational constants A, B, C (GHz): 3.97438, 0.94513, 0.82473
Dipole moment mu (Debye): 1.511
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1444.2967
Zero-point vibrational energy (Hartree): 0.18259
Internal energy at 0 K (Hartree): -424.212176
Internal energy at 298.15 K (Hartree): -424.203181
Enthalpy at 298.15 K (Hartree): -424.202237
Free energy at 298.15 K (Hartree): -424.246861
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -1978.1204660421
Atomization energy at 298.15 K (kcal/mol): -1991.140022774
Atomization enthalpy at 298.15 K (kcal/mol): -2002.994922802
Atomization free energy at 298.15 K (kcal/mol): -1837.0037320861