Molecule SMILES: COCCOC1CCC1
Rotational constants A, B, C (GHz): 2.76249, 0.96727, 0.75859
Dipole moment mu (Debye): 1.4794
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1574.9358
Zero-point vibrational energy (Hartree): 0.204313
Internal energy at 0 K (Hartree): -425.394561
Internal energy at 298.15 K (Hartree): -425.384342
Enthalpy at 298.15 K (Hartree): -425.383398
Free energy at 298.15 K (Hartree): -425.431879
Heat capacity at 298.15 K (cal/mol K): 36.394
Atomization energy at 0 K (kcal/mol): -2092.2260750931
Atomization energy at 298.15 K (kcal/mol): -2106.254666297
Atomization enthalpy at 298.15 K (kcal/mol): -2119.295558335
Atomization free energy at 298.15 K (kcal/mol): -1939.390610562