Molecule SMILES: CC1COCOC11CC1
Rotational constants A, B, C (GHz): 2.3723, 1.66543, 1.29461
Dipole moment mu (Debye): 1.6717
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1081.0645
Zero-point vibrational energy (Hartree): 0.183501
Internal energy at 0 K (Hartree): -424.218765
Internal energy at 298.15 K (Hartree): -424.210438
Enthalpy at 298.15 K (Hartree): -424.209494
Free energy at 298.15 K (Hartree): -424.251189
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1982.2551228431
Atomization energy at 298.15 K (kcal/mol): -1995.693855587
Atomization enthalpy at 298.15 K (kcal/mol): -2007.548755615
Atomization free energy at 298.15 K (kcal/mol): -1839.719591038